6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid

C21H26ClN5O2 — CID 145130921

IUPAC6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid
SMILES[H]/N=C(\C)c1c(NC2CCN(Cc3ccc(CN)cc3)CC2)ncc(C(=O)O)c1Cl
InChIInChI=1S/C21H26ClN5O2/c1-13(24)18-19(22)17(21(28)29)11-25-20(18)26-16-6-8-27(9-7-16)12-15-4-2-14(10-23)3-5-15/h2-5,11,16,24H,6-10,12,23H2,1H3,(H,25,26)(H,28,29)/b24-13+
InChIKeyJRVUXDANHSSQCB-ZMOGYAJESA-N
MW415.93 g/mol
LogP3.36
Rot. Bonds7

About 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid

6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid (PubChem CID 145130921) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid
PubChem CID145130921
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid
SMILES[H]/N=C(\C)c1c(NC2CCN(Cc3ccc(CN)cc3)CC2)ncc(C(=O)O)c1Cl
InChIInChI=1S/C21H26ClN5O2/c1-13(24)18-19(22)17(21(28)29)11-25-20(18)26-16-6-8-27(9-7-16)12-15-4-2-14(10-23)3-5-15/h2-5,11,16,24H,6-10,12,23H2,1H3,(H,25,26)(H,28,29)/b24-13+
InChIKeyJRVUXDANHSSQCB-ZMOGYAJESA-N
XLogP3.36
TPSA115.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-carbonofluorimidoyl-4-chloro-6-(oxan-4-ylamino)pyridine-3-carboxylic acid
CID 145130860
4-chloro-5-ethanimidoyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 145131064
6-[[1-[(4-bromophenyl)methyl]piperidin-4-yl]amino]-5-chloropyridine-3-carboxamide
CID 133366936
N-(4-chlorophenyl)-5-ethanimidoyl-4-methoxy-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide;ethane
CID 145131079
4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzoic acid
CID 129177753
1-[[4-(aminomethyl)phenyl]methyl]-3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]pyrazin-2-one;butanoyl chloride;N-[[4-[[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]methyl]phenyl]methyl]butanamide
CID 160740511
N-cyclopropylsulfanyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-5-ethanimidoyl-2-fluorobenzamide
CID 145319331
2-[1-[[4-[4-(aminomethyl)phenyl]phenyl]methyl]piperidin-4-yl]acetic acid
CID 54302774
(E)-3-[5-chloro-6-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636956
N-(1-benzylpiperidin-4-yl)-5-bromopyridin-2-amine
CID 29049157
2-[(1-benzylpiperidin-4-yl)amino]-N-(3-methylphenyl)pyridine-3-carboxamide
CID 90394099
4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 113258960

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid?
The IUPAC name of 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid (CID 145130921) is 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid is [H]/N=C(\C)c1c(NC2CCN(Cc3ccc(CN)cc3)CC2)ncc(C(=O)O)c1Cl.
What is the InChIKey of 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid?
The InChIKey is JRVUXDANHSSQCB-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-13(24)18-19(22)17(21(28)29)11-25-20(18)26-16-6-8-27(9-7-16)12-15-4-2-14(10-23)3-5-15/h2-5,11,16,24H,6-10,12,23H2,1H3,(H,25,26)(H,28,29)/b24-13+.
What are the key properties of 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid?
6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid has a molecular weight of 415.93 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]amino]-4-chloro-5-ethanimidoylpyridine-3-carboxylic acid is sourced from PubChem (CID 145130921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).