(3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone

C17H24N2O — CID 82247724

IUPAC(3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone
SMILESCC1(C)CN(C(=O)C2(c3ccccc3)CC2)CCCN1
InChIInChI=1S/C17H24N2O/c1-16(2)13-19(12-6-11-18-16)15(20)17(9-10-17)14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-13H2,1-2H3
InChIKeyGFBLEVCZWJVGJI-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.32
Rot. Bonds2

About (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone

(3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone (PubChem CID 82247724) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name(3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone
PubChem CID82247724
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone
SMILESCC1(C)CN(C(=O)C2(c3ccccc3)CC2)CCCN1
InChIInChI=1S/C17H24N2O/c1-16(2)13-19(12-6-11-18-16)15(20)17(9-10-17)14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-13H2,1-2H3
InChIKeyGFBLEVCZWJVGJI-UHFFFAOYSA-N
XLogP2.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 163701
Milnacipran
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Levomilnacipran
CID 6917779
Levomilnacipran Hydrochloride
CID 6917778
2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 11622909
(1R,2R)-2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 3033806
MR 16728
CID 378811
2-(3-methylphenyl)-N-[2-(1-piperidinyl)ethyl]acetamide
CID 6465738
N-[2-(Dimethylamino)ethyl]-2,2-diphenylacetamide
CID 422051
N,N-Dimethyl-2-(2-phenylacetamido)acetamide
CID 32995
Acetamide, N-(2-(dimethylamino)ethyl)-2-phenyl-
CID 44430
(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one
CID 23647117

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone?
The IUPAC name of (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone (CID 82247724) is (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone?
The canonical SMILES for (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone is CC1(C)CN(C(=O)C2(c3ccccc3)CC2)CCCN1.
What is the InChIKey of (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone?
The InChIKey is GFBLEVCZWJVGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-16(2)13-19(12-6-11-18-16)15(20)17(9-10-17)14-7-4-3-5-8-14/h3-5,7-8,18H,6,9-13H2,1-2H3.
What are the key properties of (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone?
(3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone has a molecular weight of 272.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1,4-diazepan-1-yl)-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 82247724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).