N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide

C25H31ClN4O — CID 71268267

IUPACN-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide
SMILESCC(=O)N(CCCN)[C@@H](c1nc(-c2cccc(Cl)c2)c(Cc2ccccc2)[nH]1)C(C)C
InChIInChI=1S/C25H31ClN4O/c1-17(2)24(30(18(3)31)14-8-13-27)25-28-22(15-19-9-5-4-6-10-19)23(29-25)20-11-7-12-21(26)16-20/h4-7,9-12,16-17,24H,8,13-15,27H2,1-3H3,(H,28,29)/t24-/m1/s1
InChIKeyCSMNHCYMMZNBRY-XMMPIXPASA-N
MW439.00 g/mol
LogP5.22
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide

N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide (PubChem CID 71268267) has the molecular formula C25H31ClN4O and a molecular weight of 439.00 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide
PubChem CID71268267
Molecular FormulaC25H31ClN4O
Molecular Weight439.00 g/mol
Exact Mass438.22
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide
SMILESCC(=O)N(CCCN)[C@@H](c1nc(-c2cccc(Cl)c2)c(Cc2ccccc2)[nH]1)C(C)C
InChIInChI=1S/C25H31ClN4O/c1-17(2)24(30(18(3)31)14-8-13-27)25-28-22(15-19-9-5-4-6-10-19)23(29-25)20-11-7-12-21(26)16-20/h4-7,9-12,16-17,24H,8,13-15,27H2,1-3H3,(H,28,29)/t24-/m1/s1
InChIKeyCSMNHCYMMZNBRY-XMMPIXPASA-N
XLogP5.22
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide (CID 71268267) is N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide is CC(=O)N(CCCN)[C@@H](c1nc(-c2cccc(Cl)c2)c(Cc2ccccc2)[nH]1)C(C)C.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide?
The InChIKey is CSMNHCYMMZNBRY-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31ClN4O/c1-17(2)24(30(18(3)31)14-8-13-27)25-28-22(15-19-9-5-4-6-10-19)23(29-25)20-11-7-12-21(26)16-20/h4-7,9-12,16-17,24H,8,13-15,27H2,1-3H3,(H,28,29)/t24-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide?
N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide has a molecular weight of 439.00 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[5-benzyl-4-(3-chlorophenyl)-1H-imidazol-2-yl]-2-methylpropyl]acetamide is sourced from PubChem (CID 71268267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).