4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine

C30H46N8 — CID 23155562

IUPAC4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCc1nc2ccc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)cc2n1C(C)C
InChIInChI=1S/C30H46N8/c1-6-17-36(18-7-2)19-9-8-10-29-35-26-12-11-25(20-27(26)38(29)23(3)4)21-37(22-28-31-13-14-32-28)24(5)30-33-15-16-34-30/h11-16,20,23-24H,6-10,17-19,21-22H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyRTCONFKBACCSMK-UHFFFAOYSA-N
MW518.75 g/mol
LogP6.27
Rot. Bonds16

About 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine

4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine (PubChem CID 23155562) has the molecular formula C30H46N8 and a molecular weight of 518.75 g/mol. Its IUPAC name is 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine.

Molecular Properties

Compound Name4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine
PubChem CID23155562
Molecular FormulaC30H46N8
Molecular Weight518.75 g/mol
Exact Mass518.38
IUPAC Name4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCc1nc2ccc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)cc2n1C(C)C
InChIInChI=1S/C30H46N8/c1-6-17-36(18-7-2)19-9-8-10-29-35-26-12-11-25(20-27(26)38(29)23(3)4)21-37(22-28-31-13-14-32-28)24(5)30-33-15-16-34-30/h11-16,20,23-24H,6-10,17-19,21-22H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyRTCONFKBACCSMK-UHFFFAOYSA-N
XLogP6.27
TPSA81.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.27
H-Bond Donors ≤ 52
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 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine?
The IUPAC name of 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine (CID 23155562) is 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine.
What is the SMILES notation for 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine?
The canonical SMILES for 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine is CCCN(CCC)CCCCc1nc2ccc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)cc2n1C(C)C.
What is the InChIKey of 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine?
The InChIKey is RTCONFKBACCSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N8/c1-6-17-36(18-7-2)19-9-8-10-29-35-26-12-11-25(20-27(26)38(29)23(3)4)21-37(22-28-31-13-14-32-28)24(5)30-33-15-16-34-30/h11-16,20,23-24H,6-10,17-19,21-22H2,1-5H3,(H,31,32)(H,33,34).
What are the key properties of 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine?
4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine has a molecular weight of 518.75 g/mol, XLogP of 6.27, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine is sourced from PubChem (CID 23155562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).