N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide

C24H29N5O2 — CID 86969974

IUPACN-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide
SMILESCC(=O)NCCCN(C)C(=O)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C24H29N5O2/c1-19(30)26-12-5-14-28(2)24(31)27-16-22-6-3-4-7-23(22)21-10-8-20(9-11-21)17-29-15-13-25-18-29/h3-4,6-11,13,15,18H,5,12,14,16-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyZZDMBPYEWLGELZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.27
Rot. Bonds9

About N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide

N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide (PubChem CID 86969974) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide
PubChem CID86969974
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide
SMILESCC(=O)NCCCN(C)C(=O)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C24H29N5O2/c1-19(30)26-12-5-14-28(2)24(31)27-16-22-6-3-4-7-23(22)21-10-8-20(9-11-21)17-29-15-13-25-18-29/h3-4,6-11,13,15,18H,5,12,14,16-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyZZDMBPYEWLGELZ-UHFFFAOYSA-N
XLogP3.27
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide?
The IUPAC name of N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide (CID 86969974) is N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide?
The canonical SMILES for N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide is CC(=O)NCCCN(C)C(=O)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide?
The InChIKey is ZZDMBPYEWLGELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-19(30)26-12-5-14-28(2)24(31)27-16-22-6-3-4-7-23(22)21-10-8-20(9-11-21)17-29-15-13-25-18-29/h3-4,6-11,13,15,18H,5,12,14,16-17H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide?
N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylcarbamoyl-methylamino]propyl]acetamide is sourced from PubChem (CID 86969974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).