methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate

C27H38N4O3 — CID 11712442

IUPACmethyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate
SMILESCCCN1CCN([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NC(=O)OC)c2)CC1
InChIInChI=1S/C27H38N4O3/c1-5-15-29-16-18-31(19-17-29)25(23-9-8-10-24(20-23)28-27(33)34-4)21-11-13-22(14-12-21)26(32)30(6-2)7-3/h8-14,20,25H,5-7,15-19H2,1-4H3,(H,28,33)/t25-/m0/s1
InChIKeyIBZUMFSIQLZXDN-VWLOTQADSA-N
MW466.63 g/mol
LogP4.46
Rot. Bonds9

About methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate

methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate (PubChem CID 11712442) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate
PubChem CID11712442
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Namemethyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate
SMILESCCCN1CCN([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NC(=O)OC)c2)CC1
InChIInChI=1S/C27H38N4O3/c1-5-15-29-16-18-31(19-17-29)25(23-9-8-10-24(20-23)28-27(33)34-4)21-11-13-22(14-12-21)26(32)30(6-2)7-3/h8-14,20,25H,5-7,15-19H2,1-4H3,(H,28,33)/t25-/m0/s1
InChIKeyIBZUMFSIQLZXDN-VWLOTQADSA-N
XLogP4.46
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
CID 67244845
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 58928490
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 58928477
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
N,N-diethyl-4-[(R)-[4-(2-methoxyethyl)piperazin-1-yl]-[3-(propylamino)phenyl]methyl]benzamide
CID 10389834
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 10006938
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
ethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 11669323
[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate
CID 91007459
N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide
CID 10345250
4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide
CID 58664222
[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
CID 91059107

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate (CID 11712442) is methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate is CCCN1CCN([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(NC(=O)OC)c2)CC1.
What is the InChIKey of methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is IBZUMFSIQLZXDN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-5-15-29-16-18-31(19-17-29)25(23-9-8-10-24(20-23)28-27(33)34-4)21-11-13-22(14-12-21)26(32)30(6-2)7-3/h8-14,20,25H,5-7,15-19H2,1-4H3,(H,28,33)/t25-/m0/s1.
What are the key properties of methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate?
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 466.63 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 11712442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).