cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid

C21H26N4O5 — CID 70198989

IUPACcis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid
SMILESNc1ccc(C(=O)O)c(N)c1.O=C(NCc1cccnc1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O3.C7H8N2O2/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19;8-4-1-2-5(7(10)11)6(9)3-4/h3-4,7-8,11-12H,1-2,5-6,9H2,(H,16,17)(H,18,19);1-3H,8-9H2,(H,10,11)/t11-,12+;/m0./s1
InChIKeyUYBYDUVAWZKVHK-ZVWHLABXSA-N
MW414.46 g/mol
LogP2.14
Rot. Bonds5

About cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid

cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid (PubChem CID 70198989) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid
PubChem CID70198989
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namecis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid
SMILESNc1ccc(C(=O)O)c(N)c1.O=C(NCc1cccnc1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H18N2O3.C7H8N2O2/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19;8-4-1-2-5(7(10)11)6(9)3-4/h3-4,7-8,11-12H,1-2,5-6,9H2,(H,16,17)(H,18,19);1-3H,8-9H2,(H,10,11)/t11-,12+;/m0./s1
InChIKeyUYBYDUVAWZKVHK-ZVWHLABXSA-N
XLogP2.14
TPSA168.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide
CID 61139944
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476
(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211060
(1R,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124715252
N-[2-(pyridin-3-ylmethylcarbamoylamino)ethyl]cyclopentanecarboxamide
CID 60612463
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492
(3R,4R)-4-amino-1-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 89470272
2-amino-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 64822976
trans-(1R,2R)-2-(4-cyanophenyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 166322112

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid?
The IUPAC name of cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid (CID 70198989) is cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid.
What is the SMILES notation for cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid?
The canonical SMILES for cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid is Nc1ccc(C(=O)O)c(N)c1.O=C(NCc1cccnc1)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid?
The InChIKey is UYBYDUVAWZKVHK-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H18N2O3.C7H8N2O2/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19;8-4-1-2-5(7(10)11)6(9)3-4/h3-4,7-8,11-12H,1-2,5-6,9H2,(H,16,17)(H,18,19);1-3H,8-9H2,(H,10,11)/t11-,12+;/m0./s1.
What are the key properties of cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid?
cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid has a molecular weight of 414.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid;2,4-diaminobenzoic acid is sourced from PubChem (CID 70198989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).