N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide

C28H39N5O4 — CID 42677147

IUPACN-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)NC(C)(C)C)CC3)cc2)C(C)C)cc1
InChIInChI=1S/C28H39N5O4/c1-20(2)33(26(35)21-7-13-24(37-6)14-8-21)19-25(34)29-22-9-11-23(12-10-22)31-15-17-32(18-16-31)27(36)30-28(3,4)5/h7-14,20H,15-19H2,1-6H3,(H,29,34)(H,30,36)
InChIKeyYPBZMPYBPUBLFW-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.81
Rot. Bonds7

About N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide

N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 42677147) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
PubChem CID42677147
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC NameN-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)NC(C)(C)C)CC3)cc2)C(C)C)cc1
InChIInChI=1S/C28H39N5O4/c1-20(2)33(26(35)21-7-13-24(37-6)14-8-21)19-25(34)29-22-9-11-23(12-10-22)31-15-17-32(18-16-31)27(36)30-28(3,4)5/h7-14,20H,15-19H2,1-6H3,(H,29,34)(H,30,36)
InChIKeyYPBZMPYBPUBLFW-UHFFFAOYSA-N
XLogP3.81
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.81
H-Bond Donors ≤ 52
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-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677149
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675547
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-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 42676178
N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1030065
4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677224
4-methoxy-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42676137
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677218

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide (CID 42677147) is N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide is COc1ccc(C(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)NC(C)(C)C)CC3)cc2)C(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The InChIKey is YPBZMPYBPUBLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-20(2)33(26(35)21-7-13-24(37-6)14-8-21)19-25(34)29-22-9-11-23(12-10-22)31-15-17-32(18-16-31)27(36)30-28(3,4)5/h7-14,20H,15-19H2,1-6H3,(H,29,34)(H,30,36).
What are the key properties of N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42677147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).