N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide

C32H37ClN4O3 — CID 44548711

IUPACN-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccc(CN5CCCC5)cc4Cl)CC3)cc2)cc1
InChIInChI=1S/C32H37ClN4O3/c1-40-29-12-5-24(6-13-29)21-31(38)34-27-8-10-28(11-9-27)36-16-18-37(19-17-36)32(39)22-26-7-4-25(20-30(26)33)23-35-14-2-3-15-35/h4-13,20H,2-3,14-19,21-23H2,1H3,(H,34,38)
InChIKeyFEGINBCEBXRAPY-UHFFFAOYSA-N
MW561.13 g/mol
LogP5.02
Rot. Bonds9

About N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide

N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 44548711) has the molecular formula C32H37ClN4O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
PubChem CID44548711
Molecular FormulaC32H37ClN4O3
Molecular Weight561.13 g/mol
Exact Mass560.26
IUPAC NameN-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccc(CN5CCCC5)cc4Cl)CC3)cc2)cc1
InChIInChI=1S/C32H37ClN4O3/c1-40-29-12-5-24(6-13-29)21-31(38)34-27-8-10-28(11-9-27)36-16-18-37(19-17-36)32(39)22-26-7-4-25(20-30(26)33)23-35-14-2-3-15-35/h4-13,20H,2-3,14-19,21-23H2,1H3,(H,34,38)
InChIKeyFEGINBCEBXRAPY-UHFFFAOYSA-N
XLogP5.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.13
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 89219554
N-[4-[4-[2-amino-2-(2-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 58258441
ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
CID 42768638
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
1-(2,4-difluorophenyl)-3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 42768647
N-[4-[4-[N'-[2,6-dichloro-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 89128063
2-chloro-N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 42768636
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide (CID 44548711) is N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)Cc4ccc(CN5CCCC5)cc4Cl)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is FEGINBCEBXRAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O3/c1-40-29-12-5-24(6-13-29)21-31(38)34-27-8-10-28(11-9-27)36-16-18-37(19-17-36)32(39)22-26-7-4-25(20-30(26)33)23-35-14-2-3-15-35/h4-13,20H,2-3,14-19,21-23H2,1H3,(H,34,38).
What are the key properties of N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 561.13 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 44548711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).