cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide

C18H27N3O — CID 129360319

IUPACcis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide
SMILESCCCCC[C@H]1C[C@@H]1C(=O)NN=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C18H27N3O/c1-4-5-6-7-15-12-17(15)18(22)20-19-13-14-8-10-16(11-9-14)21(2)3/h8-11,13,15,17H,4-7,12H2,1-3H3,(H,20,22)/t15-,17-/m0/s1
InChIKeyHJUUUGDRRUIJBR-RDJZCZTQSA-N
MW301.43 g/mol
LogP3.42
Rot. Bonds8

About cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide

cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide (PubChem CID 129360319) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide
PubChem CID129360319
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Namecis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide
SMILESCCCCC[C@H]1C[C@@H]1C(=O)NN=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C18H27N3O/c1-4-5-6-7-15-12-17(15)18(22)20-19-13-14-8-10-16(11-9-14)21(2)3/h8-11,13,15,17H,4-7,12H2,1-3H3,(H,20,22)/t15-,17-/m0/s1
InChIKeyHJUUUGDRRUIJBR-RDJZCZTQSA-N
XLogP3.42
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide (CID 129360319) is cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide is CCCCC[C@H]1C[C@@H]1C(=O)NN=Cc1ccc(N(C)C)cc1.
What is the InChIKey of cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide?
The InChIKey is HJUUUGDRRUIJBR-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H27N3O/c1-4-5-6-7-15-12-17(15)18(22)20-19-13-14-8-10-16(11-9-14)21(2)3/h8-11,13,15,17H,4-7,12H2,1-3H3,(H,20,22)/t15-,17-/m0/s1.
What are the key properties of cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide?
cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide has a molecular weight of 301.43 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-pentylcyclopropane-1-carboxamide is sourced from PubChem (CID 129360319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).