4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one

C20H39N3O — CID 70521752

IUPAC4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
SMILESCCCCCCCCCCCCNC(C)N1CCN=C(C)CC1=O
InChIInChI=1S/C20H39N3O/c1-4-5-6-7-8-9-10-11-12-13-14-22-19(3)23-16-15-21-18(2)17-20(23)24/h19,22H,4-17H2,1-3H3
InChIKeySVPZJKVRQUHQST-UHFFFAOYSA-N
MW337.55 g/mol
LogP4.54
Rot. Bonds13

About 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one

4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one (PubChem CID 70521752) has the molecular formula C20H39N3O and a molecular weight of 337.55 g/mol. Its IUPAC name is 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one.

Molecular Properties

Compound Name4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
PubChem CID70521752
Molecular FormulaC20H39N3O
Molecular Weight337.55 g/mol
Exact Mass337.31
IUPAC Name4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
SMILESCCCCCCCCCCCCNC(C)N1CCN=C(C)CC1=O
InChIInChI=1S/C20H39N3O/c1-4-5-6-7-8-9-10-11-12-13-14-22-19(3)23-16-15-21-18(2)17-20(23)24/h19,22H,4-17H2,1-3H3
InChIKeySVPZJKVRQUHQST-UHFFFAOYSA-N
XLogP4.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(tetradecylamino)ethyl]-2,3,6,7-tetrahydro-1,4-diazocin-5-one
CID 70549360
1-(6-methyl-8-oxo-2,3,4,7-tetrahydro-1,5-diazocin-1-yl)ethyl dodecanoate
CID 70550078
N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
CID 67907386
2-nonyl-1-propan-2-yl-4,5-dihydroimidazole
CID 19844003
1-(2-decyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 57179033
1-(2-hexadecyl-4,5-dihydroimidazol-1-yl)ethanol;dihydrofluoride
CID 57453852
N-butan-2-yldodecan-1-amine
CID 63489622
N-butan-2-ylundecan-1-amine
CID 151961423
N-[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)propyl]octadecanamide
CID 177084896
N-propan-2-ylicosan-1-amine
CID 87246132
N-propan-2-ylnonan-1-amine;hydrochloride
CID 172836169
N-[1-(1-methyl-1-octadecyl-4,5-dihydroimidazol-1-ium-2-yl)ethyl]octadecan-1-amine
CID 70540025

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one?
The IUPAC name of 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one (CID 70521752) is 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one.
What is the SMILES notation for 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one?
The canonical SMILES for 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one is CCCCCCCCCCCCNC(C)N1CCN=C(C)CC1=O.
What is the InChIKey of 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one?
The InChIKey is SVPZJKVRQUHQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O/c1-4-5-6-7-8-9-10-11-12-13-14-22-19(3)23-16-15-21-18(2)17-20(23)24/h19,22H,4-17H2,1-3H3.
What are the key properties of 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one?
4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one has a molecular weight of 337.55 g/mol, XLogP of 4.54, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dodecylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one is sourced from PubChem (CID 70521752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).