[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid

C30H37N5O3 — CID 67242524

IUPAC[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(N(C)C(=O)O)c2)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C30H37N5O3/c1-4-34(5-2)29(36)24-14-12-23(13-15-24)28(25-9-8-11-27(21-25)32(3)30(37)38)35-19-17-33(18-20-35)22-26-10-6-7-16-31-26/h6-16,21,28H,4-5,17-20,22H2,1-3H3,(H,37,38)/t28-/m1/s1
InChIKeyBDAIKQAAQMWXLS-MUUNZHRXSA-N
MW515.66 g/mol
LogP4.59
Rot. Bonds9

About [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid

[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid (PubChem CID 67242524) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
PubChem CID67242524
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(N(C)C(=O)O)c2)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C30H37N5O3/c1-4-34(5-2)29(36)24-14-12-23(13-15-24)28(25-9-8-11-27(21-25)32(3)30(37)38)35-19-17-33(18-20-35)22-26-10-6-7-16-31-26/h6-16,21,28H,4-5,17-20,22H2,1-3H3,(H,37,38)/t28-/m1/s1
InChIKeyBDAIKQAAQMWXLS-MUUNZHRXSA-N
XLogP4.59
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid with MolForge

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Related Compounds

N,N-diethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]-quinolin-8-ylmethyl]benzamide;dihydrochloride
CID 22677871
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
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
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
N,N-diethyl-4-[[3-(N-ethylanilino)phenyl]-piperazin-1-ylmethyl]benzamide
CID 69341375
4-[(4-benzylpiperazin-1-yl)-quinolin-8-ylmethyl]-N,N-diethylbenzamide;dihydrochloride
CID 22677861
3-[4-(diethylcarbamoyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]anilino]benzamide
CID 10184643
[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
CID 91059107
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(3-methylphenyl)methyl]benzamide
CID 67967833
4-[(R)-(3-aminophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 10319981
6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 89474500
4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide
CID 58664222

Frequently Asked Questions

What is the IUPAC name of [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid?
The IUPAC name of [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid (CID 67242524) is [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid is CCN(CC)C(=O)c1ccc([C@H](c2cccc(N(C)C(=O)O)c2)N2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid?
The InChIKey is BDAIKQAAQMWXLS-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-4-34(5-2)29(36)24-14-12-23(13-15-24)28(25-9-8-11-27(21-25)32(3)30(37)38)35-19-17-33(18-20-35)22-26-10-6-7-16-31-26/h6-16,21,28H,4-5,17-20,22H2,1-3H3,(H,37,38)/t28-/m1/s1.
What are the key properties of [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid?
[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid has a molecular weight of 515.66 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 67242524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).