4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate

C22H29N3O2 — CID 142067129

IUPAC4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate
SMILESNN(c1ccccc1)N1CCCCC1C(=O)OCCCCc1ccccc1
InChIInChI=1S/C22H29N3O2/c23-25(20-14-5-2-6-15-20)24-17-9-7-16-21(24)22(26)27-18-10-8-13-19-11-3-1-4-12-19/h1-6,11-12,14-15,21H,7-10,13,16-18,23H2
InChIKeyNMJFHMFYLKWHSY-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.70
Rot. Bonds8

About 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate

4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate (PubChem CID 142067129) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate
PubChem CID142067129
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate
SMILESNN(c1ccccc1)N1CCCCC1C(=O)OCCCCc1ccccc1
InChIInChI=1S/C22H29N3O2/c23-25(20-14-5-2-6-15-20)24-17-9-7-16-21(24)22(26)27-18-10-8-13-19-11-3-1-4-12-19/h1-6,11-12,14-15,21H,7-10,13,16-18,23H2
InChIKeyNMJFHMFYLKWHSY-UHFFFAOYSA-N
XLogP3.70
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 78772226
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
methyl 1-(4-phenylbutyl)piperidine-2-carboxylate
CID 114334490
4-phenylbutyl 1-[(4-morpholin-4-ylphenyl)sulfamoyl]piperidine-2-carboxylate
CID 18613547
3-phenylpropyl 1-(2,3,3-trimethylpentanoyl)piperidine-2-carboxylate
CID 142189672
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate
CID 77177493
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate
CID 97216470
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate?
The IUPAC name of 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate (CID 142067129) is 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate.
What is the SMILES notation for 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate?
The canonical SMILES for 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate is NN(c1ccccc1)N1CCCCC1C(=O)OCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate?
The InChIKey is NMJFHMFYLKWHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c23-25(20-14-5-2-6-15-20)24-17-9-7-16-21(24)22(26)27-18-10-8-13-19-11-3-1-4-12-19/h1-6,11-12,14-15,21H,7-10,13,16-18,23H2.
What are the key properties of 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate?
4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 1-(N-aminoanilino)piperidine-2-carboxylate is sourced from PubChem (CID 142067129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).