(2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide

C24H28Cl2N4O — CID 139670926

IUPAC(2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NCCc1cnc[nH]1)C(=O)N(Cc1ccccc1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C24H28Cl2N4O/c1-17(2)23(28-12-11-20-13-27-16-29-20)24(31)30(14-18-7-4-3-5-8-18)15-19-9-6-10-21(25)22(19)26/h3-10,13,16-17,23,28H,11-12,14-15H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeySMFOYXCKWUGEBX-QHCPKHFHSA-N
MW459.42 g/mol
LogP5.10
Rot. Bonds10

About (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide

(2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide (PubChem CID 139670926) has the molecular formula C24H28Cl2N4O and a molecular weight of 459.42 g/mol. Its IUPAC name is (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide
PubChem CID139670926
Molecular FormulaC24H28Cl2N4O
Molecular Weight459.42 g/mol
Exact Mass458.16
IUPAC Name(2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NCCc1cnc[nH]1)C(=O)N(Cc1ccccc1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C24H28Cl2N4O/c1-17(2)23(28-12-11-20-13-27-16-29-20)24(31)30(14-18-7-4-3-5-8-18)15-19-9-6-10-21(25)22(19)26/h3-10,13,16-17,23,28H,11-12,14-15H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeySMFOYXCKWUGEBX-QHCPKHFHSA-N
XLogP5.10
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide with MolForge

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Related Compounds

2-amino-N,N-dibenzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
CID 161184673
N-[(2-chlorophenyl)methyl]-2-(1H-imidazol-5-yl)-N-propan-2-ylacetamide
CID 46990687
(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methyl-N-[2-[3-(2-phenylethyl)imidazol-4-yl]ethyl]butanamide
CID 67802856
1-(2-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)propan-2-amine
CID 62761568
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)propan-1-amine
CID 167225964
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
N-(1H-imidazol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 42796385
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057352
N,N-dibenzyl-1H-imidazole-5-carboxamide
CID 141124431
2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
CID 65231137
1-(2,5-dichlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 65230546

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide (CID 139670926) is (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide is CC(C)[C@H](NCCc1cnc[nH]1)C(=O)N(Cc1ccccc1)Cc1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide?
The InChIKey is SMFOYXCKWUGEBX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28Cl2N4O/c1-17(2)23(28-12-11-20-13-27-16-29-20)24(31)30(14-18-7-4-3-5-8-18)15-19-9-6-10-21(25)22(19)26/h3-10,13,16-17,23,28H,11-12,14-15H2,1-2H3,(H,27,29)/t23-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide?
(2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide has a molecular weight of 459.42 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-[(2,3-dichlorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-3-methylbutanamide is sourced from PubChem (CID 139670926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).