N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C24H30N4O2 — CID 71573235

IUPACN-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C24H30N4O2/c29-23(25-13-16-27-14-5-1-2-6-15-27)19-9-11-22(12-10-19)26-24(30)28-17-20-7-3-4-8-21(20)18-28/h3-4,7-12H,1-2,5-6,13-18H2,(H,25,29)(H,26,30)
InChIKeyUDDYMPKSRUKFIC-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.84
Rot. Bonds5

About N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 71573235) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID71573235
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C24H30N4O2/c29-23(25-13-16-27-14-5-1-2-6-15-27)19-9-11-22(12-10-19)26-24(30)28-17-20-7-3-4-8-21(20)18-28/h3-4,7-12H,1-2,5-6,13-18H2,(H,25,29)(H,26,30)
InChIKeyUDDYMPKSRUKFIC-UHFFFAOYSA-N
XLogP3.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 48642627
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CID 62173827
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
N-[4-[(2-methyloxolan-2-yl)methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 71573238
3-benzamido-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 55723788
4-[(3-amino-3-phenylpropanoyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119953883
4-[[2-(cyclopropylmethylamino)acetyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885631
4-benzamido-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447831
4-(1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 168519610
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 119885629
N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998667
(3S)-N-(4-ethoxyphenyl)-3-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92872545

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 71573235) is N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is O=C(NCCN1CCCCCC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is UDDYMPKSRUKFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c29-23(25-13-16-27-14-5-1-2-6-15-27)19-9-11-22(12-10-19)26-24(30)28-17-20-7-3-4-8-21(20)18-28/h3-4,7-12H,1-2,5-6,13-18H2,(H,25,29)(H,26,30).
What are the key properties of N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 71573235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).