1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

C31H35N5O — CID 18753946

IUPAC1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCC(C)(C)NCc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)cc1
InChIInChI=1S/C31H35N5O/c1-31(2,3)35-18-24-8-4-5-10-26(24)22-11-13-23(14-12-22)27-16-29(37)30-28(19-33-27)34-20-36(30)25-9-6-7-21(15-25)17-32/h4-15,20,27,33,35H,16-19,32H2,1-3H3
InChIKeyAEJYTABYESALFQ-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.30
Rot. Bonds6

About 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one

1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (PubChem CID 18753946) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
PubChem CID18753946
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC Name1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one
SMILESCC(C)(C)NCc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)cc1
InChIInChI=1S/C31H35N5O/c1-31(2,3)35-18-24-8-4-5-10-26(24)22-11-13-23(14-12-22)27-16-29(37)30-28(19-33-27)34-20-36(30)25-9-6-7-21(15-25)17-32/h4-15,20,27,33,35H,16-19,32H2,1-3H3
InChIKeyAEJYTABYESALFQ-UHFFFAOYSA-N
XLogP5.30
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one (CID 18753946) is 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is CC(C)(C)NCc1ccccc1-c1ccc(C2CC(=O)c3c(ncn3-c3cccc(CN)c3)CN2)cc1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
The InChIKey is AEJYTABYESALFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-31(2,3)35-18-24-8-4-5-10-26(24)22-11-13-23(14-12-22)27-16-29(37)30-28(19-33-27)34-20-36(30)25-9-6-7-21(15-25)17-32/h4-15,20,27,33,35H,16-19,32H2,1-3H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one?
1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one has a molecular weight of 493.66 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-4,5,6,7-tetrahydroimidazo[4,5-c]azepin-8-one is sourced from PubChem (CID 18753946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).