N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide

C30H49N7O — CID 70834558

IUPACN-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
SMILESCC(C)CCN(CCCCNC(=O)c1ccc(CN(CC2=NCCN2)Cc2ncc[nH]2)cc1)CCC(C)C
InChIInChI=1S/C30H49N7O/c1-24(2)11-19-36(20-12-25(3)4)18-6-5-13-35-30(38)27-9-7-26(8-10-27)21-37(22-28-31-14-15-32-28)23-29-33-16-17-34-29/h7-10,14-15,24-25H,5-6,11-13,16-23H2,1-4H3,(H,31,32)(H,33,34)(H,35,38)
InChIKeyFJALQYLRRMGGCT-UHFFFAOYSA-N
MW523.77 g/mol
LogP4.32
Rot. Bonds18

About N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide

N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide (PubChem CID 70834558) has the molecular formula C30H49N7O and a molecular weight of 523.77 g/mol. Its IUPAC name is N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
PubChem CID70834558
Molecular FormulaC30H49N7O
Molecular Weight523.77 g/mol
Exact Mass523.40
IUPAC NameN-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
SMILESCC(C)CCN(CCCCNC(=O)c1ccc(CN(CC2=NCCN2)Cc2ncc[nH]2)cc1)CCC(C)C
InChIInChI=1S/C30H49N7O/c1-24(2)11-19-36(20-12-25(3)4)18-6-5-13-35-30(38)27-9-7-26(8-10-27)21-37(22-28-31-14-15-32-28)23-29-33-16-17-34-29/h7-10,14-15,24-25H,5-6,11-13,16-23H2,1-4H3,(H,31,32)(H,33,34)(H,35,38)
InChIKeyFJALQYLRRMGGCT-UHFFFAOYSA-N
XLogP4.32
TPSA88.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.77
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-(dipropylamino)butylcarbamoyl]phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-1H-imidazole-2-carboxamide
CID 67162986
1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
CID 59649548
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
CID 10435884
4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
CID 71218653
2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide
CID 69112138
4-[(tert-butylamino)methyl]-N-[4-(dipropylamino)butyl]benzamide
CID 141125970
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide
CID 10369575
4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
CID 71218638
N-[3-(diethylamino)propyl]-4-(2-methylpropyl)benzamide
CID 59000989
N-[2-(1H-imidazol-2-yl)ethyl]-4-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride
CID 171325623
N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide
CID 66941926
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1-(1H-imidazol-2-yl)butyl-(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 21084508

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide?
The IUPAC name of N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide (CID 70834558) is N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide.
What is the SMILES notation for N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide?
The canonical SMILES for N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide is CC(C)CCN(CCCCNC(=O)c1ccc(CN(CC2=NCCN2)Cc2ncc[nH]2)cc1)CCC(C)C.
What is the InChIKey of N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide?
The InChIKey is FJALQYLRRMGGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N7O/c1-24(2)11-19-36(20-12-25(3)4)18-6-5-13-35-30(38)27-9-7-26(8-10-27)21-37(22-28-31-14-15-32-28)23-29-33-16-17-34-29/h7-10,14-15,24-25H,5-6,11-13,16-23H2,1-4H3,(H,31,32)(H,33,34)(H,35,38).
What are the key properties of N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide?
N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide has a molecular weight of 523.77 g/mol, XLogP of 4.32, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide is sourced from PubChem (CID 70834558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).