phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate

C24H32N2O4 — CID 119040726

IUPACphenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate
SMILESCOc1ccc(CCCNC2CCCN(C(=O)Oc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H32N2O4/c1-28-22-13-12-19(18-23(22)29-2)8-6-15-25-20-9-7-16-26(17-14-20)24(27)30-21-10-4-3-5-11-21/h3-5,10-13,18,20,25H,6-9,14-17H2,1-2H3
InChIKeyPZIPJLSFLWYVGB-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.28
Rot. Bonds8

About phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate

phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate (PubChem CID 119040726) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate
PubChem CID119040726
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Namephenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate
SMILESCOc1ccc(CCCNC2CCCN(C(=O)Oc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H32N2O4/c1-28-22-13-12-19(18-23(22)29-2)8-6-15-25-20-9-7-16-26(17-14-20)24(27)30-21-10-4-3-5-11-21/h3-5,10-13,18,20,25H,6-9,14-17H2,1-2H3
InChIKeyPZIPJLSFLWYVGB-UHFFFAOYSA-N
XLogP4.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]carbamate
CID 108567349
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
phenyl 4-[(5-chloro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 108560540
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
1-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122002866
phenyl 4-[2-(1-methylindazol-3-yl)ethylamino]azepane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 166209310
N-(1-acetylpiperidin-4-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 51203874
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-methoxybenzamide
CID 108549245
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557870
N-(1-benzoylpiperidin-4-yl)-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 108556529
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate?
The IUPAC name of phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate (CID 119040726) is phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate.
What is the SMILES notation for phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate?
The canonical SMILES for phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate is COc1ccc(CCCNC2CCCN(C(=O)Oc3ccccc3)CC2)cc1OC.
What is the InChIKey of phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate?
The InChIKey is PZIPJLSFLWYVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-28-22-13-12-19(18-23(22)29-2)8-6-15-25-20-9-7-16-26(17-14-20)24(27)30-21-10-4-3-5-11-21/h3-5,10-13,18,20,25H,6-9,14-17H2,1-2H3.
What are the key properties of phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate?
phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[3-(3,4-dimethoxyphenyl)propylamino]azepane-1-carboxylate is sourced from PubChem (CID 119040726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).