3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride

C18H25Cl2N5O2 — CID 120503652

IUPAC3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)Nc1cccc(NC(=O)NCc2ccncc2)c1.Cl.Cl
InChIInChI=1S/C18H23N5O2.2ClH/c1-12(13(2)19)17(24)22-15-4-3-5-16(10-15)23-18(25)21-11-14-6-8-20-9-7-14;;/h3-10,12-13H,11,19H2,1-2H3,(H,22,24)(H2,21,23,25);2*1H
InChIKeyLSKXEXNYVMQGET-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.17
Rot. Bonds6

About 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride

3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride (PubChem CID 120503652) has the molecular formula C18H25Cl2N5O2 and a molecular weight of 414.34 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride
PubChem CID120503652
Molecular FormulaC18H25Cl2N5O2
Molecular Weight414.34 g/mol
Exact Mass413.14
IUPAC Name3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)Nc1cccc(NC(=O)NCc2ccncc2)c1.Cl.Cl
InChIInChI=1S/C18H23N5O2.2ClH/c1-12(13(2)19)17(24)22-15-4-3-5-16(10-15)23-18(25)21-11-14-6-8-20-9-7-14;;/h3-10,12-13H,11,19H2,1-2H3,(H,22,24)(H2,21,23,25);2*1H
InChIKeyLSKXEXNYVMQGET-UHFFFAOYSA-N
XLogP3.17
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride 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

4-amino-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]pentanamide;dihydrochloride
CID 120565299
2-amino-2-(oxan-4-yl)-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]acetamide;dihydrochloride
CID 120799757
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 61346080
N-[3-(benzylcarbamoylamino)phenyl]-2-methylpropanamide
CID 38884339
1-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119874624
3-amino-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119874592
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
2-(3-fluorophenyl)-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]propanamide
CID 166214452
N'-(3-acetamidophenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 7584760
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
2-methyl-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 56823788
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride (CID 120503652) is 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride is CC(N)C(C)C(=O)Nc1cccc(NC(=O)NCc2ccncc2)c1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride?
The InChIKey is LSKXEXNYVMQGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.2ClH/c1-12(13(2)19)17(24)22-15-4-3-5-16(10-15)23-18(25)21-11-14-6-8-20-9-7-14;;/h3-10,12-13H,11,19H2,1-2H3,(H,22,24)(H2,21,23,25);2*1H.
What are the key properties of 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride?
3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride has a molecular weight of 414.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 120503652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).