1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea

C29H46N8O — CID 11635015

IUPAC1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea
SMILESCCCN(CCC)CCCCN(C)C(=O)N(C)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C29H46N8O/c1-6-17-36(18-7-2)20-9-8-19-34(4)29(38)35(5)26-12-10-25(11-13-26)22-37(23-27-30-14-15-31-27)24-28-32-16-21-33(28)3/h10-16,21H,6-9,17-20,22-24H2,1-5H3,(H,30,31)
InChIKeyXSTXQLBPUAWKOC-UHFFFAOYSA-N
MW522.74 g/mol
LogP4.74
Rot. Bonds16

About 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea

1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea (PubChem CID 11635015) has the molecular formula C29H46N8O and a molecular weight of 522.74 g/mol. Its IUPAC name is 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea
PubChem CID11635015
Molecular FormulaC29H46N8O
Molecular Weight522.74 g/mol
Exact Mass522.38
IUPAC Name1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea
SMILESCCCN(CCC)CCCCN(C)C(=O)N(C)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C29H46N8O/c1-6-17-36(18-7-2)20-9-8-19-34(4)29(38)35(5)26-12-10-25(11-13-26)22-37(23-27-30-14-15-31-27)24-28-32-16-21-33(28)3/h10-16,21H,6-9,17-20,22-24H2,1-5H3,(H,30,31)
InChIKeyXSTXQLBPUAWKOC-UHFFFAOYSA-N
XLogP4.74
TPSA76.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea?
The IUPAC name of 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea (CID 11635015) is 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea is CCCN(CCC)CCCCN(C)C(=O)N(C)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea?
The InChIKey is XSTXQLBPUAWKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N8O/c1-6-17-36(18-7-2)20-9-8-19-34(4)29(38)35(5)26-12-10-25(11-13-26)22-37(23-27-30-14-15-31-27)24-28-32-16-21-33(28)3/h10-16,21H,6-9,17-20,22-24H2,1-5H3,(H,30,31).
What are the key properties of 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea?
1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea has a molecular weight of 522.74 g/mol, XLogP of 4.74, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea is sourced from PubChem (CID 11635015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).