ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate

C27H33N3O4 — CID 46338651

IUPACethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)CC1
InChIInChI=1S/C27H33N3O4/c1-2-34-26(32)22-14-17-29(18-15-22)25(31)19-20-10-12-23(13-11-20)28-27(33)30-16-6-5-8-21-7-3-4-9-24(21)30/h3-4,7,9-13,22H,2,5-6,8,14-19H2,1H3,(H,28,33)
InChIKeyHAXOLRZUASAOBW-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.41
Rot. Bonds5

About ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate (PubChem CID 46338651) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate
PubChem CID46338651
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)CC1
InChIInChI=1S/C27H33N3O4/c1-2-34-26(32)22-14-17-29(18-15-22)25(31)19-20-10-12-23(13-11-20)28-27(33)30-16-6-5-8-21-7-3-4-9-24(21)30/h3-4,7,9-13,22H,2,5-6,8,14-19H2,1H3,(H,28,33)
InChIKeyHAXOLRZUASAOBW-UHFFFAOYSA-N
XLogP4.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338653
ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate
CID 69222609
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338642
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-butanoylpiperidine-4-carboxylate
CID 86826616
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899074
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004
N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 92707737
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
ethyl 1-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 2972736
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
CID 10376695

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate (CID 46338651) is ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate?
The InChIKey is HAXOLRZUASAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-2-34-26(32)22-14-17-29(18-15-22)25(31)19-20-10-12-23(13-11-20)28-27(33)30-16-6-5-8-21-7-3-4-9-24(21)30/h3-4,7,9-13,22H,2,5-6,8,14-19H2,1H3,(H,28,33).
What are the key properties of ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 46338651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).