[4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine

C24H30N4 — CID 56644969

IUPAC[4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine
SMILESCC(C1CCC1)N1CCc2nc3ccc(-c4ccc(CN)cc4)cc3n2CC1
InChIInChI=1S/C24H30N4/c1-17(19-3-2-4-19)27-12-11-24-26-22-10-9-21(15-23(22)28(24)14-13-27)20-7-5-18(16-25)6-8-20/h5-10,15,17,19H,2-4,11-14,16,25H2,1H3
InChIKeyPFTCCMHHMQTGSS-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.21
Rot. Bonds4

About [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine

[4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine (PubChem CID 56644969) has the molecular formula C24H30N4 and a molecular weight of 374.53 g/mol. Its IUPAC name is [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine
PubChem CID56644969
Molecular FormulaC24H30N4
Molecular Weight374.53 g/mol
Exact Mass374.25
IUPAC Name[4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine
SMILESCC(C1CCC1)N1CCc2nc3ccc(-c4ccc(CN)cc4)cc3n2CC1
InChIInChI=1S/C24H30N4/c1-17(19-3-2-4-19)27-12-11-24-26-22-10-9-21(15-23(22)28(24)14-13-27)20-7-5-18(16-25)6-8-20/h5-10,15,17,19H,2-4,11-14,16,25H2,1H3
InChIKeyPFTCCMHHMQTGSS-UHFFFAOYSA-N
XLogP4.21
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine?
The IUPAC name of [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine (CID 56644969) is [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine is CC(C1CCC1)N1CCc2nc3ccc(-c4ccc(CN)cc4)cc3n2CC1.
What is the InChIKey of [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine?
The InChIKey is PFTCCMHHMQTGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4/c1-17(19-3-2-4-19)27-12-11-24-26-22-10-9-21(15-23(22)28(24)14-13-27)20-7-5-18(16-25)6-8-20/h5-10,15,17,19H,2-4,11-14,16,25H2,1H3.
What are the key properties of [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine?
[4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine has a molecular weight of 374.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-cyclobutylethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]phenyl]methanamine is sourced from PubChem (CID 56644969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).