methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate

C24H32N4O3 — CID 58928490

IUPACmethyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc([C@@H](c2cccc(NC(=O)OC)c2)N2CCNCC2)cc1
InChIInChI=1S/C24H32N4O3/c1-4-27(5-2)23(29)19-11-9-18(10-12-19)22(28-15-13-25-14-16-28)20-7-6-8-21(17-20)26-24(30)31-3/h6-12,17,22,25H,4-5,13-16H2,1-3H3,(H,26,30)/t22-/m0/s1
InChIKeyJDHMBUPSQQZUNR-QFIPXVFZSA-N
MW424.55 g/mol
LogP3.34
Rot. Bonds7

About methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate

methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate (PubChem CID 58928490) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
PubChem CID58928490
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Namemethyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc([C@@H](c2cccc(NC(=O)OC)c2)N2CCNCC2)cc1
InChIInChI=1S/C24H32N4O3/c1-4-27(5-2)23(29)19-11-9-18(10-12-19)22(28-15-13-25-14-16-28)20-7-6-8-21(17-20)26-24(30)31-3/h6-12,17,22,25H,4-5,13-16H2,1-3H3,(H,26,30)/t22-/m0/s1
InChIKeyJDHMBUPSQQZUNR-QFIPXVFZSA-N
XLogP3.34
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 11669323
4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
CID 67244845
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate
CID 11712442
N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide
CID 10345250
4-[(R)-[3-(cyclopentylamino)phenyl]-piperazin-1-ylmethyl]-N,N-diethylbenzamide
CID 10410679
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 58928477
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 10006938
N,N-diethyl-4-[(4-methylphenyl)-piperazin-1-ylmethyl]benzamide
CID 10618862
N,N-diethyl-4-[[3-(N-ethylanilino)phenyl]-piperazin-1-ylmethyl]benzamide
CID 69341375
4-[(4-chlorophenyl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide
CID 10786358
methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 157230546
N,N-diethyl-4-[(R)-[4-(2-methoxyethyl)piperazin-1-yl]-[3-(propylamino)phenyl]methyl]benzamide
CID 10389834

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate (CID 58928490) is methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate is CCN(CC)C(=O)c1ccc([C@@H](c2cccc(NC(=O)OC)c2)N2CCNCC2)cc1.
What is the InChIKey of methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate?
The InChIKey is JDHMBUPSQQZUNR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-27(5-2)23(29)19-11-9-18(10-12-19)22(28-15-13-25-14-16-28)20-7-6-8-21(17-20)26-24(30)31-3/h6-12,17,22,25H,4-5,13-16H2,1-3H3,(H,26,30)/t22-/m0/s1.
What are the key properties of methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate?
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate has a molecular weight of 424.55 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate is sourced from PubChem (CID 58928490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).