ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate

C22H35N5O3 — CID 143923599

IUPACethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCCC2CCN(C(=O)/N=C(\N)C(C)C)CC2)nc1C
InChIInChI=1S/C22H35N5O3/c1-5-30-21(28)18-8-9-19(25-16(18)4)24-12-6-7-17-10-13-27(14-11-17)22(29)26-20(23)15(2)3/h8-9,15,17H,5-7,10-14H2,1-4H3,(H,24,25)(H2,23,26,29)
InChIKeyDVYUCVDRWATSMU-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.60
Rot. Bonds8

About ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate

ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate (PubChem CID 143923599) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate
PubChem CID143923599
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nameethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCCCC2CCN(C(=O)/N=C(\N)C(C)C)CC2)nc1C
InChIInChI=1S/C22H35N5O3/c1-5-30-21(28)18-8-9-19(25-16(18)4)24-12-6-7-17-10-13-27(14-11-17)22(29)26-20(23)15(2)3/h8-9,15,17H,5-7,10-14H2,1-4H3,(H,24,25)(H2,23,26,29)
InChIKeyDVYUCVDRWATSMU-UHFFFAOYSA-N
XLogP3.60
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143776645
ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
CID 157231341
tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143776591
tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 143776699
ethyl 2-(3-cyclopropylpropylamino)pyridine-3-carboxylate
CID 104695510
ethyl 6-(2-cyclopentylethylcarbamoyl)-2-methylpyridine-3-carboxylate
CID 55632052
methyl 2-methyl-6-(3-piperidin-1-ylpropylamino)pyridine-3-carboxylate
CID 133432183
ethyl 6-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55633049
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
CID 21241620
6-(3-cyclopropylpropylamino)pyridazine-3-carboxamide
CID 115667673
6-(4-hydroxypentylamino)-2-methylpyridine-3-carboxylic acid
CID 106136497
tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 143776743

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate (CID 143923599) is ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(NCCCC2CCN(C(=O)/N=C(\N)C(C)C)CC2)nc1C.
What is the InChIKey of ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate?
The InChIKey is DVYUCVDRWATSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-5-30-21(28)18-8-9-19(25-16(18)4)24-12-6-7-17-10-13-27(14-11-17)22(29)26-20(23)15(2)3/h8-9,15,17H,5-7,10-14H2,1-4H3,(H,24,25)(H2,23,26,29).
What are the key properties of ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate?
ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propylamino]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 143923599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).