(2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine

C17H19Cl2N5 — CID 118988354

IUPAC(2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
SMILESC[C@@H](CNCc1cc(Cl)cc(Cl)c1)CNc1nc2ncccc2[nH]1
InChIInChI=1S/C17H19Cl2N5/c1-11(8-20-10-12-5-13(18)7-14(19)6-12)9-22-17-23-15-3-2-4-21-16(15)24-17/h2-7,11,20H,8-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyWHJDPLYTLYNDOF-NSHDSACASA-N
MW364.28 g/mol
LogP4.10
Rot. Bonds7

About (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine

(2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine (PubChem CID 118988354) has the molecular formula C17H19Cl2N5 and a molecular weight of 364.28 g/mol. Its IUPAC name is (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound Name(2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
PubChem CID118988354
Molecular FormulaC17H19Cl2N5
Molecular Weight364.28 g/mol
Exact Mass363.10
IUPAC Name(2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
SMILESC[C@@H](CNCc1cc(Cl)cc(Cl)c1)CNc1nc2ncccc2[nH]1
InChIInChI=1S/C17H19Cl2N5/c1-11(8-20-10-12-5-13(18)7-14(19)6-12)9-22-17-23-15-3-2-4-21-16(15)24-17/h2-7,11,20H,8-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKeyWHJDPLYTLYNDOF-NSHDSACASA-N
XLogP4.10
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine?
The IUPAC name of (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine (CID 118988354) is (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine?
The canonical SMILES for (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine is C[C@@H](CNCc1cc(Cl)cc(Cl)c1)CNc1nc2ncccc2[nH]1.
What is the InChIKey of (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine?
The InChIKey is WHJDPLYTLYNDOF-NSHDSACASA-N. The full InChI is InChI=1S/C17H19Cl2N5/c1-11(8-20-10-12-5-13(18)7-14(19)6-12)9-22-17-23-15-3-2-4-21-16(15)24-17/h2-7,11,20H,8-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1.
What are the key properties of (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine?
(2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine has a molecular weight of 364.28 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,5-dichlorophenyl)methyl]-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine is sourced from PubChem (CID 118988354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).