4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide

C26H34ClN5O3 — CID 42679568

IUPAC4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccccc1
InChIInChI=1S/C26H34ClN5O3/c1-4-25(34)32(17-20-8-6-5-7-9-20)18-24(33)29-23-16-21(10-11-22(23)27)30-12-14-31(15-13-30)26(35)28-19(2)3/h5-11,16,19H,4,12-15,17-18H2,1-3H3,(H,28,35)(H,29,33)
InChIKeyAYRRDCFMLPLXJZ-UHFFFAOYSA-N
MW500.04 g/mol
LogP3.96
Rot. Bonds8

About 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42679568) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42679568
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Name4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccccc1
InChIInChI=1S/C26H34ClN5O3/c1-4-25(34)32(17-20-8-6-5-7-9-20)18-24(33)29-23-16-21(10-11-22(23)27)30-12-14-31(15-13-30)26(35)28-19(2)3/h5-11,16,19H,4,12-15,17-18H2,1-3H3,(H,28,35)(H,29,33)
InChIKeyAYRRDCFMLPLXJZ-UHFFFAOYSA-N
XLogP3.96
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679567
4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679604
4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679582
4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18542397
4-[4-[[2-[acetyl(benzyl)amino]acetyl]amino]phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42676680
4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675159
4-[4-[[2-[benzyl(cyclopropanecarbonyl)amino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42676628
4-(3-aminophenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43461737
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
4-[4-(dimethylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113078773
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42679568) is 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide is CCC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccccc1.
What is the InChIKey of 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is AYRRDCFMLPLXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-4-25(34)32(17-20-8-6-5-7-9-20)18-24(33)29-23-16-21(10-11-22(23)27)30-12-14-31(15-13-30)26(35)28-19(2)3/h5-11,16,19H,4,12-15,17-18H2,1-3H3,(H,28,35)(H,29,33).
What are the key properties of 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 500.04 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42679568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).