N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide

C28H43N7O — CID 11504167

IUPACN-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide
SMILESCCCN(CCC)CCCCN(C=O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C28H43N7O/c1-4-15-33(16-5-2)17-6-7-18-34(24-36)20-25-8-10-26(11-9-25)21-35(22-27-29-12-13-30-27)23-28-31-14-19-32(28)3/h8-14,19,24H,4-7,15-18,20-23H2,1-3H3,(H,29,30)
InChIKeyUUBCOUGNBOORSZ-UHFFFAOYSA-N
MW493.70 g/mol
LogP4.21
Rot. Bonds18

About N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide

N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide (PubChem CID 11504167) has the molecular formula C28H43N7O and a molecular weight of 493.70 g/mol. Its IUPAC name is N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide
PubChem CID11504167
Molecular FormulaC28H43N7O
Molecular Weight493.70 g/mol
Exact Mass493.35
IUPAC NameN-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide
SMILESCCCN(CCC)CCCCN(C=O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C28H43N7O/c1-4-15-33(16-5-2)17-6-7-18-34(24-36)20-25-8-10-26(11-9-25)21-35(22-27-29-12-13-30-27)23-28-31-14-19-32(28)3/h8-14,19,24H,4-7,15-18,20-23H2,1-3H3,(H,29,30)
InChIKeyUUBCOUGNBOORSZ-UHFFFAOYSA-N
XLogP4.21
TPSA73.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

KRH-3955 free base
CID 11950261
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-(dipropylamino)butyl]benzamide
CID 9956148
N-(4-{[bis(1H-imidazol-2-ylmethyl)-amino]-methyl}-benzyl)-N',N'-dipropylbutane-1,4-diamine
CID 10253296
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-(diisobutylamino)butyl]benzamide
CID 10345605
4-({[4-(dipropylamino)butyl]amino}methyl)-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 11648393
4-(1-benzyl-1H-imidazol-2-yl)-N-ethyl-4-phenylpiperidine-1-carboxamide
CID 44406109
N-(3-Imidazol-1-yl-propyl)-N'-(4-methyl-benzyl)-oxalamide
CID 3118074
N-[[4-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]phenyl]methyl]acetamide
CID 18423038
N-[2-(1-benzylimidazol-2-yl)ethyl]acetamide
CID 42957209
1-(1H-imidazol-2-yl)-N-[4-(1H-imidazol-1-yl)benzyl]-N-methylmethanamine
CID 56702338
US10829480, Example SC_2165
CID 130202397
N-(p-tolyl)methyl[4-(1-ethyl-2-imidazolyl)-1-piperazinyl]acetamide
CID 44054739

Frequently Asked Questions

What is the IUPAC name of N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide?
The IUPAC name of N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide (CID 11504167) is N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide.
What is the SMILES notation for N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide?
The canonical SMILES for N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide is CCCN(CCC)CCCCN(C=O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide?
The InChIKey is UUBCOUGNBOORSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O/c1-4-15-33(16-5-2)17-6-7-18-34(24-36)20-25-8-10-26(11-9-25)21-35(22-27-29-12-13-30-27)23-28-31-14-19-32(28)3/h8-14,19,24H,4-7,15-18,20-23H2,1-3H3,(H,29,30).
What are the key properties of N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide?
N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide has a molecular weight of 493.70 g/mol, XLogP of 4.21, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide is sourced from PubChem (CID 11504167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).