(3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide

C17H24N4O4 — CID 9085756

IUPAC(3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)[C@H]2CCCN(C(N)=O)C2)c1
InChIInChI=1S/C17H24N4O4/c1-11-6-12(2)8-14(7-11)25-10-15(22)19-20-16(23)13-4-3-5-21(9-13)17(18)24/h6-8,13H,3-5,9-10H2,1-2H3,(H2,18,24)(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyFQQUWNOCYBDMRX-ZDUSSCGKSA-N
MW348.40 g/mol
LogP0.62
Rot. Bonds4

About (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide

(3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide (PubChem CID 9085756) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide
PubChem CID9085756
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)[C@H]2CCCN(C(N)=O)C2)c1
InChIInChI=1S/C17H24N4O4/c1-11-6-12(2)8-14(7-11)25-10-15(22)19-20-16(23)13-4-3-5-21(9-13)17(18)24/h6-8,13H,3-5,9-10H2,1-2H3,(H2,18,24)(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyFQQUWNOCYBDMRX-ZDUSSCGKSA-N
XLogP0.62
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
1-(3,5-dimethylbenzoyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-3-carbohydrazide
CID 55786936
(3S)-3-[[(4-methylbenzoyl)amino]carbamoyl]piperidine-1-carboxamide
CID 9086796
(3S)-3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]piperidine-1-carboxamide
CID 9084642
(3S)-3-[[(4-ethoxy-3-methoxybenzoyl)amino]carbamoyl]piperidine-1-carboxamide
CID 9090523
1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 54794164
(3R)-N-cyclooctyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082784
2-[(1-carbamoylpiperidine-3-carbonyl)amino]oxyacetic acid
CID 63914917
2-(3,5-dimethylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 4932401
3-N-methyl-3-N-[3-(4-methylphenoxy)propyl]piperidine-1,3-dicarboxamide
CID 70730280
N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
CID 42938277
(3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
CID 35819953

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide (CID 9085756) is (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide is Cc1cc(C)cc(OCC(=O)NNC(=O)[C@H]2CCCN(C(N)=O)C2)c1.
What is the InChIKey of (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide?
The InChIKey is FQQUWNOCYBDMRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-11-6-12(2)8-14(7-11)25-10-15(22)19-20-16(23)13-4-3-5-21(9-13)17(18)24/h6-8,13H,3-5,9-10H2,1-2H3,(H2,18,24)(H,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide?
(3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide is sourced from PubChem (CID 9085756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).