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

C24H39N5O3 — CID 42677144

IUPACN-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESCC(C)C(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)(C)C)CC2)cc1)C(C)C
InChIInChI=1S/C24H39N5O3/c1-17(2)22(31)29(18(3)4)16-21(30)25-19-8-10-20(11-9-19)27-12-14-28(15-13-27)23(32)26-24(5,6)7/h8-11,17-18H,12-16H2,1-7H3,(H,25,30)(H,26,32)
InChIKeyHUUGRWVGKNWIDP-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.15
Rot. Bonds6

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

N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 42677144) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
PubChem CID42677144
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC NameN-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
SMILESCC(C)C(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)(C)C)CC2)cc1)C(C)C
InChIInChI=1S/C24H39N5O3/c1-17(2)22(31)29(18(3)4)16-21(30)25-19-8-10-20(11-9-19)27-12-14-28(15-13-27)23(32)26-24(5,6)7/h8-11,17-18H,12-16H2,1-7H3,(H,25,30)(H,26,32)
InChIKeyHUUGRWVGKNWIDP-UHFFFAOYSA-N
XLogP3.15
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.15
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-methylbenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677149
N-tert-butyl-4-[4-[[2-[(4-methoxybenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677147
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
N-tert-butyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110405
N-tert-butyl-4-[4-[[2-[propyl(thiophene-2-carbonyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42677158
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677218
2-[acetyl(propan-2-yl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 83279258
4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 83272882
4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 772363

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide (CID 42677144) is N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide is CC(C)C(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)(C)C)CC2)cc1)C(C)C.
What is the InChIKey of N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
The InChIKey is HUUGRWVGKNWIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-17(2)22(31)29(18(3)4)16-21(30)25-19-8-10-20(11-9-19)27-12-14-28(15-13-27)23(32)26-24(5,6)7/h8-11,17-18H,12-16H2,1-7H3,(H,25,30)(H,26,32).
What are the key properties of N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide?
N-tert-butyl-4-[4-[[2-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 445.61 g/mol, XLogP of 3.15, 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-[2-methylpropanoyl(propan-2-yl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42677144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).