N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide

C25H33N4O4+ — CID 170355088

IUPACN-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCCOc1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(C2CC2)[n+]1O
InChIInChI=1S/C25H32N4O4/c1-4-33-23-13-19(26)16(14-27-18-11-17(12-18)25(2,3)31)10-20(23)28-24(30)22-7-5-6-21(29(22)32)15-8-9-15/h5-7,10,13-15,17-18,26,30-32H,4,8-9,11-12H2,1-3H3/p+1/b27-14+
InChIKeyLORNHNAUHQSKSF-MZJWZYIUSA-O
MW453.56 g/mol
LogP3.29
Rot. Bonds8

About N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide

N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170355088) has the molecular formula C25H33N4O4+ and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170355088
Molecular FormulaC25H33N4O4+
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC NameN-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCCOc1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(C2CC2)[n+]1O
InChIInChI=1S/C25H32N4O4/c1-4-33-23-13-19(26)16(14-27-18-11-17(12-18)25(2,3)31)10-20(23)28-24(30)22-7-5-6-21(29(22)32)15-8-9-15/h5-7,10,13-15,17-18,26,30-32H,4,8-9,11-12H2,1-3H3/p+1/b27-14+
InChIKeyLORNHNAUHQSKSF-MZJWZYIUSA-O
XLogP3.29
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361096
N-[4-amino-2-ethoxy-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170359632
N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170354739
N-[4-amino-2-(cyclopropylmethoxy)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170348342
N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361448
N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361230
6-cyclopropyl-1-hydroxy-N-[(2E)-2-[(4-hydroxycyclohexyl)methylidene]-6-methoxyindazol-2-ium-5-yl]pyridin-1-ium-2-carboxamide
CID 170355675
[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium
CID 170356215
6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide
CID 170355773
N-[4-amino-5-[(4-cyclopropyl-4-hydroxycyclohexyl)iminomethyl]-2-ethoxyphenyl]-3-(1-fluoroethyl)thiazepine-7-carboxamide
CID 170362921
3-[(4-amino-2,5-diethoxyphenyl)carbamoyl]benzenesulfonic acid
CID 87367296
6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide
CID 176545141

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (CID 170355088) is N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is CCOc1cc(N)c(/C=N/C2CC(C(C)(C)O)C2)cc1NC(=O)c1cccc(C2CC2)[n+]1O.
What is the InChIKey of N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is LORNHNAUHQSKSF-MZJWZYIUSA-O. The full InChI is InChI=1S/C25H32N4O4/c1-4-33-23-13-19(26)16(14-27-18-11-17(12-18)25(2,3)31)10-20(23)28-24(30)22-7-5-6-21(29(22)32)15-8-9-15/h5-7,10,13-15,17-18,26,30-32H,4,8-9,11-12H2,1-3H3/p+1/b27-14+.
What are the key properties of N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-ethoxy-5-[[3-(2-hydroxypropan-2-yl)cyclobutyl]iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170355088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).