(2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H19N3O2 — CID 54282462

IUPAC(2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccccc1[C@H]1C2C=CC(C2)[C@@H]1C(=O)N=C(N)N
InChIInChI=1S/C16H19N3O2/c1-21-12-5-3-2-4-11(12)13-9-6-7-10(8-9)14(13)15(20)19-16(17)18/h2-7,9-10,13-14H,8H2,1H3,(H4,17,18,19,20)/t9?,10?,13-,14+/m1/s1
InChIKeyRRSYUOBULHSAEB-FEZLSPKCSA-N
MW285.35 g/mol
LogP1.40
Rot. Bonds3

About (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 54282462) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID54282462
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccccc1[C@H]1C2C=CC(C2)[C@@H]1C(=O)N=C(N)N
InChIInChI=1S/C16H19N3O2/c1-21-12-5-3-2-4-11(12)13-9-6-7-10(8-9)14(13)15(20)19-16(17)18/h2-7,9-10,13-14H,8H2,1H3,(H4,17,18,19,20)/t9?,10?,13-,14+/m1/s1
InChIKeyRRSYUOBULHSAEB-FEZLSPKCSA-N
XLogP1.40
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66898843
3-(2,4,5-trimethoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90790124
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68970816
(2-methoxyphenyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98325695
6-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexane
CID 83817894
(1R,2S,6S,7S)-4-[(2-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6544546
3-[3-(2,3-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 68970231
cis-(1R,2R)-2-(2-methoxyphenyl)cyclopropan-1-amine
CID 39235873
methyl 2-[[3-(2-methoxyphenyl)cyclobutyl]amino]propanoate
CID 60780597
4-(2-methoxyphenyl)oxolane-2-carboxylic acid
CID 175762342
2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102090614

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 54282462) is (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1ccccc1[C@H]1C2C=CC(C2)[C@@H]1C(=O)N=C(N)N.
What is the InChIKey of (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RRSYUOBULHSAEB-FEZLSPKCSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-12-5-3-2-4-11(12)13-9-6-7-10(8-9)14(13)15(20)19-16(17)18/h2-7,9-10,13-14H,8H2,1H3,(H4,17,18,19,20)/t9?,10?,13-,14+/m1/s1.
What are the key properties of (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(diaminomethylidene)-3-(2-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 54282462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).