trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide

C14H19N3O — CID 11132107

IUPACtrans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)c1ccc([C@H]2C[C@@H]2C(=O)N=C(N)N)cc1
InChIInChI=1S/C14H19N3O/c1-8(2)9-3-5-10(6-4-9)11-7-12(11)13(18)17-14(15)16/h3-6,8,11-12H,7H2,1-2H3,(H4,15,16,17,18)/t11-,12+/m1/s1
InChIKeyNEDFGANMDRCNSI-NEPJUHHUSA-N
MW245.33 g/mol
LogP1.71
Rot. Bonds3

About trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide (PubChem CID 11132107) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
PubChem CID11132107
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Nametrans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)c1ccc([C@H]2C[C@@H]2C(=O)N=C(N)N)cc1
InChIInChI=1S/C14H19N3O/c1-8(2)9-3-5-10(6-4-9)11-7-12(11)13(18)17-14(15)16/h3-6,8,11-12H,7H2,1-2H3,(H4,15,16,17,18)/t11-,12+/m1/s1
InChIKeyNEDFGANMDRCNSI-NEPJUHHUSA-N
XLogP1.71
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide (CID 11132107) is trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide is CC(C)c1ccc([C@H]2C[C@@H]2C(=O)N=C(N)N)cc1.
What is the InChIKey of trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide?
The InChIKey is NEDFGANMDRCNSI-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19N3O/c1-8(2)9-3-5-10(6-4-9)11-7-12(11)13(18)17-14(15)16/h3-6,8,11-12H,7H2,1-2H3,(H4,15,16,17,18)/t11-,12+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide has a molecular weight of 245.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(diaminomethylidene)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 11132107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).