4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

C28H40N6O4 — CID 42675547

IUPAC4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc3)CC2)cc1
InChIInChI=1S/C28H40N6O4/c1-20(2)34(27(37)31-28(3,4)5)19-25(35)29-21-7-11-23(12-8-21)32-15-17-33(18-16-32)26(36)30-22-9-13-24(38-6)14-10-22/h7-14,20H,15-19H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)
InChIKeyHTNANYLNURGCRK-UHFFFAOYSA-N
MW524.67 g/mol
LogP4.21
Rot. Bonds7

About 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 42675547) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID42675547
Molecular FormulaC28H40N6O4
Molecular Weight524.67 g/mol
Exact Mass524.31
IUPAC Name4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc3)CC2)cc1
InChIInChI=1S/C28H40N6O4/c1-20(2)34(27(37)31-28(3,4)5)19-25(35)29-21-7-11-23(12-8-21)32-15-17-33(18-16-32)26(36)30-22-9-13-24(38-6)14-10-22/h7-14,20H,15-19H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)
InChIKeyHTNANYLNURGCRK-UHFFFAOYSA-N
XLogP4.21
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.21
H-Bond Donors ≤ 53
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-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677147
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677144
2-[acetyl(propan-2-yl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 83279258
N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677149
N-(4-methoxyphenyl)-4-[4-[[2-[propanoyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42675081
N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 42676178
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675184
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677224
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 42675547) is 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is HTNANYLNURGCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-20(2)34(27(37)31-28(3,4)5)19-25(35)29-21-7-11-23(12-8-21)32-15-17-33(18-16-32)26(36)30-22-9-13-24(38-6)14-10-22/h7-14,20H,15-19H2,1-6H3,(H,29,35)(H,30,36)(H,31,37).
What are the key properties of 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42675547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).