(2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide

C24H31N5O — CID 71124643

IUPAC(2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)NCN)c1cccc(-c2ccc(CNCc3ncc[nH]3)cc2)c1
InChIInChI=1S/C24H31N5O/c1-17(2)12-22(24(30)29-16-25)21-5-3-4-20(13-21)19-8-6-18(7-9-19)14-26-15-23-27-10-11-28-23/h3-11,13,17,22,26H,12,14-16,25H2,1-2H3,(H,27,28)(H,29,30)/t22-/m1/s1
InChIKeyHIMBFSOXJHUTDT-JOCHJYFZSA-N
MW405.55 g/mol
LogP3.53
Rot. Bonds10

About (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide

(2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide (PubChem CID 71124643) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
PubChem CID71124643
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name(2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)NCN)c1cccc(-c2ccc(CNCc3ncc[nH]3)cc2)c1
InChIInChI=1S/C24H31N5O/c1-17(2)12-22(24(30)29-16-25)21-5-3-4-20(13-21)19-8-6-18(7-9-19)14-26-15-23-27-10-11-28-23/h3-11,13,17,22,26H,12,14-16,25H2,1-2H3,(H,27,28)(H,29,30)/t22-/m1/s1
InChIKeyHIMBFSOXJHUTDT-JOCHJYFZSA-N
XLogP3.53
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
CID 59040872
(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
CID 59040852
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
2-(3-aminophenyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 106591515
N-ethyl-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 119111097
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid
CID 18628812
(2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
CID 64529573
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide
CID 18628746
N-(1H-imidazol-2-ylmethyl)-1-(3-nitrophenyl)methanamine
CID 62504703
3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
CID 64532215

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide?
The IUPAC name of (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide (CID 71124643) is (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide?
The canonical SMILES for (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide is CC(C)C[C@@H](C(=O)NCN)c1cccc(-c2ccc(CNCc3ncc[nH]3)cc2)c1.
What is the InChIKey of (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide?
The InChIKey is HIMBFSOXJHUTDT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31N5O/c1-17(2)12-22(24(30)29-16-25)21-5-3-4-20(13-21)19-8-6-18(7-9-19)14-26-15-23-27-10-11-28-23/h3-11,13,17,22,26H,12,14-16,25H2,1-2H3,(H,27,28)(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide?
(2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide has a molecular weight of 405.55 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(aminomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide is sourced from PubChem (CID 71124643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).