trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

C18H22N2O — CID 50930149

IUPACtrans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\[C@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C18H22N2O/c21-18(17-10-16(17)13-4-2-1-3-5-13)20-19-11-15-9-12-6-7-14(15)8-12/h1-5,11-12,14-17H,6-10H2,(H,20,21)/b19-11-/t12-,14-,15-,16-,17+/m1/s1
InChIKeyMAYMNKZQJBDATR-DZKZAUMDSA-N
MW282.39 g/mol
LogP3.33
Rot. Bonds4

About trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 50930149) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID50930149
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Nametrans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\[C@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C18H22N2O/c21-18(17-10-16(17)13-4-2-1-3-5-13)20-19-11-15-9-12-6-7-14(15)8-12/h1-5,11-12,14-17H,6-10H2,(H,20,21)/b19-11-/t12-,14-,15-,16-,17+/m1/s1
InChIKeyMAYMNKZQJBDATR-DZKZAUMDSA-N
XLogP3.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6982485
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)-2-bromobenzamide
CID 3098524
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]furan-2-carboxamide
CID 7290216
N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]cyclohexanecarboxamide
CID 51028154
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]naphthalene-1-carboxamide
CID 129439089
N-[(Z)-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1H-indole-3-carboxamide
CID 6545059
N-(furan-2-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 3097442
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
cis-(1R,2S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975061
trans-(1R,2R)-N-(furan-2-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 739752
cis-(1S,2R)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7452524
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 50930149) is trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C\[C@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is MAYMNKZQJBDATR-DZKZAUMDSA-N. The full InChI is InChI=1S/C18H22N2O/c21-18(17-10-16(17)13-4-2-1-3-5-13)20-19-11-15-9-12-6-7-14(15)8-12/h1-5,11-12,14-17H,6-10H2,(H,20,21)/b19-11-/t12-,14-,15-,16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 282.39 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(Z)-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 50930149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).