1,3-bis(prop-2-enylamino)azepan-2-one

C12H21N3O — CID 70503238

IUPAC1,3-bis(prop-2-enylamino)azepan-2-one
SMILESC=CCNC1CCCCN(NCC=C)C1=O
InChIInChI=1S/C12H21N3O/c1-3-8-13-11-7-5-6-10-15(12(11)16)14-9-4-2/h3-4,11,13-14H,1-2,5-10H2
InChIKeyQCYGADNVGRPIEO-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.83
Rot. Bonds6

About 1,3-bis(prop-2-enylamino)azepan-2-one

1,3-bis(prop-2-enylamino)azepan-2-one (PubChem CID 70503238) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1,3-bis(prop-2-enylamino)azepan-2-one.

Molecular Properties

Compound Name1,3-bis(prop-2-enylamino)azepan-2-one
PubChem CID70503238
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1,3-bis(prop-2-enylamino)azepan-2-one
SMILESC=CCNC1CCCCN(NCC=C)C1=O
InChIInChI=1S/C12H21N3O/c1-3-8-13-11-7-5-6-10-15(12(11)16)14-9-4-2/h3-4,11,13-14H,1-2,5-10H2
InChIKeyQCYGADNVGRPIEO-UHFFFAOYSA-N
XLogP0.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(Prop-2-enylamino)azepan-2-one
CID 43179301
(3S)-3-(diallylamino)azepan-2-one
CID 67654774
(3R)-3-amino-1-prop-2-enylazepan-2-one
CID 69515096
N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide
CID 87870040
(14S)-4-(methylamino)-3-oxo-9-prop-2-enyl-1,4,9-triazacyclotetradec-6-yne-14-carboxamide
CID 158495467
(3S)-3-amino-1-prop-2-enylazepan-2-one
CID 45088991
N,N-diallyl-2-{[(3S)-2-oxoazepan-3-yl]amino}acetamide
CID 50981848
2-[bis(prop-2-enyl)amino]-N-(2-oxoazepan-3-yl)acetamide
CID 60500402
N,N-bis(prop-2-enyl)azepane-2-carboxamide
CID 64561629
N-propan-2-yl-N-prop-2-enylazepane-2-carboxamide
CID 64562282
N-prop-2-enylazepane-2-carboxamide
CID 64564557
N-(2-oxoazepan-3-yl)-2-(prop-2-enylamino)acetamide
CID 79285861

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enylamino)azepan-2-one?
The IUPAC name of 1,3-bis(prop-2-enylamino)azepan-2-one (CID 70503238) is 1,3-bis(prop-2-enylamino)azepan-2-one.
What is the SMILES notation for 1,3-bis(prop-2-enylamino)azepan-2-one?
The canonical SMILES for 1,3-bis(prop-2-enylamino)azepan-2-one is C=CCNC1CCCCN(NCC=C)C1=O.
What is the InChIKey of 1,3-bis(prop-2-enylamino)azepan-2-one?
The InChIKey is QCYGADNVGRPIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-8-13-11-7-5-6-10-15(12(11)16)14-9-4-2/h3-4,11,13-14H,1-2,5-10H2.
What are the key properties of 1,3-bis(prop-2-enylamino)azepan-2-one?
1,3-bis(prop-2-enylamino)azepan-2-one has a molecular weight of 223.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enylamino)azepan-2-one is sourced from PubChem (CID 70503238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).