3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide

C26H45N7O — CID 67163502

IUPAC3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
SMILESCCCN(CCC)CCCCN1CCC(CCC(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1
InChIInChI=1S/C26H45N7O/c1-3-15-31(16-4-2)17-5-6-18-32-19-9-23(10-20-32)7-8-26(34)33(21-24-27-11-12-28-24)22-25-29-13-14-30-25/h11-14,23H,3-10,15-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyWNJBWKJYCNUNAB-UHFFFAOYSA-N
MW471.69 g/mol
LogP4.06
Rot. Bonds16

About 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide

3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide (PubChem CID 67163502) has the molecular formula C26H45N7O and a molecular weight of 471.69 g/mol. Its IUPAC name is 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
PubChem CID67163502
Molecular FormulaC26H45N7O
Molecular Weight471.69 g/mol
Exact Mass471.37
IUPAC Name3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
SMILESCCCN(CCC)CCCCN1CCC(CCC(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1
InChIInChI=1S/C26H45N7O/c1-3-15-31(16-4-2)17-5-6-18-32-19-9-23(10-20-32)7-8-26(34)33(21-24-27-11-12-28-24)22-25-29-13-14-30-25/h11-14,23H,3-10,15-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyWNJBWKJYCNUNAB-UHFFFAOYSA-N
XLogP4.06
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide
CID 67163372
1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
CID 59649548
5-[[4-(dipropylamino)cyclohexyl]amino]-N,N-bis(1H-imidazol-2-ylmethyl)pentanamide
CID 67162959
N-[[4-[4-(dipropylamino)butylcarbamoyl]phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-1H-imidazole-2-carboxamide
CID 67162986
3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
CID 67163615
3-[1-(2-aminoethyl)piperidin-4-yl]-N,N-dipropylpropan-1-amine
CID 19846011
2-cyclopropyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63940618
4-[5-(dipropylamino)pentylsulfanyl]-N-(1H-imidazol-2-ylmethyl)-N-(3H-pyrrol-2-ylmethyl)benzamide
CID 58300385
N-(1H-imidazol-2-ylmethyl)-N-methylheptanamide
CID 63940803
4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine
CID 10368369
N-[4-(dipropylamino)butyl]-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]formamide
CID 89335494
N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-4-methylcyclohexane-1-carboxamide
CID 135112882

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide?
The IUPAC name of 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide (CID 67163502) is 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide?
The canonical SMILES for 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide is CCCN(CCC)CCCCN1CCC(CCC(=O)N(Cc2ncc[nH]2)Cc2ncc[nH]2)CC1.
What is the InChIKey of 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide?
The InChIKey is WNJBWKJYCNUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N7O/c1-3-15-31(16-4-2)17-5-6-18-32-19-9-23(10-20-32)7-8-26(34)33(21-24-27-11-12-28-24)22-25-29-13-14-30-25/h11-14,23H,3-10,15-22H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide?
3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide has a molecular weight of 471.69 g/mol, XLogP of 4.06, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dipropylamino)butyl]piperidin-4-yl]-N,N-bis(1H-imidazol-2-ylmethyl)propanamide is sourced from PubChem (CID 67163502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).