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

C28H39N5O3 — CID 42677149

IUPACN-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)NC(C)(C)C)CC3)cc2)C(C)C)cc1
InChIInChI=1S/C28H39N5O3/c1-20(2)33(26(35)22-9-7-21(3)8-10-22)19-25(34)29-23-11-13-24(14-12-23)31-15-17-32(18-16-31)27(36)30-28(4,5)6/h7-14,20H,15-19H2,1-6H3,(H,29,34)(H,30,36)
InChIKeyYLJDQQBZBTXPEK-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.11
Rot. Bonds6

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

N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 42677149) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
PubChem CID42677149
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC NameN-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESCc1ccc(C(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)NC(C)(C)C)CC3)cc2)C(C)C)cc1
InChIInChI=1S/C28H39N5O3/c1-20(2)33(26(35)22-9-7-21(3)8-10-22)19-25(34)29-23-11-13-24(14-12-23)31-15-17-32(18-16-31)27(36)30-28(4,5)6/h7-14,20H,15-19H2,1-6H3,(H,29,34)(H,30,36)
InChIKeyYLJDQQBZBTXPEK-UHFFFAOYSA-N
XLogP4.11
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677144
4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677218
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-[cyclopropanecarbonyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677163
2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676763
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
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677158
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677224

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide (CID 42677149) is N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide is Cc1ccc(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-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The InChIKey is YLJDQQBZBTXPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-20(2)33(26(35)22-9-7-21(3)8-10-22)19-25(34)29-23-11-13-24(14-12-23)31-15-17-32(18-16-31)27(36)30-28(4,5)6/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-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[4-[[2-[(4-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42677149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).