N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide

C12H15N3O — CID 54539752

IUPACN-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide
SMILESCC1(C(=O)N=C(N)N)CC1c1ccccc1
InChIInChI=1S/C12H15N3O/c1-12(10(16)15-11(13)14)7-9(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H4,13,14,15,16)
InChIKeyZCHVMFMVDAEUTO-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.98
Rot. Bonds2

About N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide

N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide (PubChem CID 54539752) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide
PubChem CID54539752
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC NameN-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide
SMILESCC1(C(=O)N=C(N)N)CC1c1ccccc1
InChIInChI=1S/C12H15N3O/c1-12(10(16)15-11(13)14)7-9(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H4,13,14,15,16)
InChIKeyZCHVMFMVDAEUTO-UHFFFAOYSA-N
XLogP0.98
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2R)-1-methyl-2-phenyl-N,N-di(propan-2-yl)cyclopropane-1-carboxamide
CID 102327290
(1S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]sulfanyl-1-methyl-2-phenylcyclopropane-1-carboxamide
CID 143923912
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
1-methyl-2-phenylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 118483891
trans-(1S,2R)-1-methyl-2-phenylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 118483746
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
(2-methyl-2-nitrosocyclopropyl)benzene
CID 88564269
(2R,3S)-2-methyl-3-phenyloxirane-2-carboxamide
CID 11240789
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
[(2R)-2-bromo-2-methylcyclopropyl]benzene
CID 166445339
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
CID 10607081
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide (CID 54539752) is N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide is CC1(C(=O)N=C(N)N)CC1c1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ZCHVMFMVDAEUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(10(16)15-11(13)14)7-9(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide?
N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide has a molecular weight of 217.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-methyl-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 54539752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).