1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride

C15H18Cl2N4O — CID 162653752

IUPAC1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride
SMILESCl.[H]/N=c1\c(C(N)=O)cc(Cl)cn1[C@@H](C)c1cccc(CN)c1
InChIInChI=1S/C15H17ClN4O.ClH/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21;/h2-6,8-9,18H,7,17H2,1H3,(H2,19,21);1H/b18-14+;/t9-;/m0./s1
InChIKeyPIRKVXKOMRREFI-WEDGCRMSSA-N
MW341.24 g/mol
LogP2.21
Rot. Bonds4

About 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride

1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride (PubChem CID 162653752) has the molecular formula C15H18Cl2N4O and a molecular weight of 341.24 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride
PubChem CID162653752
Molecular FormulaC15H18Cl2N4O
Molecular Weight341.24 g/mol
Exact Mass340.09
IUPAC Name1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride
SMILESCl.[H]/N=c1\c(C(N)=O)cc(Cl)cn1[C@@H](C)c1cccc(CN)c1
InChIInChI=1S/C15H17ClN4O.ClH/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21;/h2-6,8-9,18H,7,17H2,1H3,(H2,19,21);1H/b18-14+;/t9-;/m0./s1
InChIKeyPIRKVXKOMRREFI-WEDGCRMSSA-N
XLogP2.21
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride (CID 162653752) is 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride is Cl.[H]/N=c1\c(C(N)=O)cc(Cl)cn1[C@@H](C)c1cccc(CN)c1.
What is the InChIKey of 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride?
The InChIKey is PIRKVXKOMRREFI-WEDGCRMSSA-N. The full InChI is InChI=1S/C15H17ClN4O.ClH/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21;/h2-6,8-9,18H,7,17H2,1H3,(H2,19,21);1H/b18-14+;/t9-;/m0./s1.
What are the key properties of 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride?
1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride has a molecular weight of 341.24 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-(aminomethyl)phenyl]ethyl]-5-chloro-2-iminopyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 162653752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).