4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile

C31H40N6O2 — CID 70299577

IUPAC4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(CC(N)c4cncn4C)ccc3C#N)c2)CCCCN(CCN(C)C)C1=O
InChIInChI=1S/C31H40N6O2/c1-5-31(13-6-7-14-37(30(31)38)16-15-35(2)3)25-9-8-10-26(19-25)39-29-18-23(11-12-24(29)20-32)17-27(33)28-21-34-22-36(28)4/h8-12,18-19,21-22,27H,5-7,13-17,33H2,1-4H3
InChIKeyDDZFAZOQVFLFFZ-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.55
Rot. Bonds10

About 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile

4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (PubChem CID 70299577) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
PubChem CID70299577
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Name4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(CC(N)c4cncn4C)ccc3C#N)c2)CCCCN(CCN(C)C)C1=O
InChIInChI=1S/C31H40N6O2/c1-5-31(13-6-7-14-37(30(31)38)16-15-35(2)3)25-9-8-10-26(19-25)39-29-18-23(11-12-24(29)20-32)17-27(33)28-21-34-22-36(28)4/h8-12,18-19,21-22,27H,5-7,13-17,33H2,1-4H3
InChIKeyDDZFAZOQVFLFFZ-UHFFFAOYSA-N
XLogP4.55
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile (CID 70299577) is 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is CCC1(c2cccc(Oc3cc(CC(N)c4cncn4C)ccc3C#N)c2)CCCCN(CCN(C)C)C1=O.
What is the InChIKey of 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
The InChIKey is DDZFAZOQVFLFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-5-31(13-6-7-14-37(30(31)38)16-15-35(2)3)25-9-8-10-26(19-25)39-29-18-23(11-12-24(29)20-32)17-27(33)28-21-34-22-36(28)4/h8-12,18-19,21-22,27H,5-7,13-17,33H2,1-4H3.
What are the key properties of 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile?
4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile has a molecular weight of 528.70 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(3-methylimidazol-4-yl)ethyl]-2-[3-[1-[2-(dimethylamino)ethyl]-3-ethyl-2-oxoazepan-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 70299577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).