N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide

C22H31N3O2 — CID 143680699

IUPACN-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
SMILESC=Cc1ccc(NC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1C=C
InChIInChI=1S/C22H31N3O2/c1-6-17-9-10-19(15-18(17)7-2)23-21(27)25-12-8-11-24(13-14-25)20(26)16-22(3,4)5/h6-7,9-10,15H,1-2,8,11-14,16H2,3-5H3,(H,23,27)
InChIKeyIDCAUMSMOZKQLQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.47
Rot. Bonds4

About N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide

N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide (PubChem CID 143680699) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
PubChem CID143680699
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
SMILESC=Cc1ccc(NC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1C=C
InChIInChI=1S/C22H31N3O2/c1-6-17-9-10-19(15-18(17)7-2)23-21(27)25-12-8-11-24(13-14-25)20(26)16-22(3,4)5/h6-7,9-10,15H,1-2,8,11-14,16H2,3-5H3,(H,23,27)
InChIKeyIDCAUMSMOZKQLQ-UHFFFAOYSA-N
XLogP4.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
CID 59143461
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide
CID 166188024
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]cyclopentanecarboxamide
CID 42663766
N-quinoxalin-6-ylpiperidine-1-carboxamide
CID 798080
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
N-(3-acetylphenyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 113103601
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
CID 4985094

Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide (CID 143680699) is N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide is C=Cc1ccc(NC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)cc1C=C.
What is the InChIKey of N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is IDCAUMSMOZKQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-6-17-9-10-19(15-18(17)7-2)23-21(27)25-12-8-11-24(13-14-25)20(26)16-22(3,4)5/h6-7,9-10,15H,1-2,8,11-14,16H2,3-5H3,(H,23,27).
What are the key properties of N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide?
N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(ethenyl)phenyl]-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 143680699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).