N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide

C30H40N8O3 — CID 70146734

IUPACN-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
SMILESCc1ccc(OCCNC(=O)CC2CN(C(=O)NC3CCCCC3)CCN2c2ccnc(Cn3ccnc3)n2)cc1
InChIInChI=1S/C30H40N8O3/c1-23-7-9-26(10-8-23)41-18-14-33-29(39)19-25-20-37(30(40)34-24-5-3-2-4-6-24)16-17-38(25)28-11-12-32-27(35-28)21-36-15-13-31-22-36/h7-13,15,22,24-25H,2-6,14,16-21H2,1H3,(H,33,39)(H,34,40)
InChIKeyGXFNTKSKMMAOOD-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.15
Rot. Bonds10

About N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide

N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 70146734) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
PubChem CID70146734
Molecular FormulaC30H40N8O3
Molecular Weight560.70 g/mol
Exact Mass560.32
IUPAC NameN-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
SMILESCc1ccc(OCCNC(=O)CC2CN(C(=O)NC3CCCCC3)CCN2c2ccnc(Cn3ccnc3)n2)cc1
InChIInChI=1S/C30H40N8O3/c1-23-7-9-26(10-8-23)41-18-14-33-29(39)19-25-20-37(30(40)34-24-5-3-2-4-6-24)16-17-38(25)28-11-12-32-27(35-28)21-36-15-13-31-22-36/h7-13,15,22,24-25H,2-6,14,16-21H2,1H3,(H,33,39)(H,34,40)
InChIKeyGXFNTKSKMMAOOD-UHFFFAOYSA-N
XLogP3.15
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 54141254
(4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 57444837
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758
methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 69348044
N-(benzenesulfonyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 54465318
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
N-cyclohexyl-4-[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]piperidine-1-carboxamide
CID 95388436
N-cyclohexyl-4-[2-[2-(4-methylphenyl)ethylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 53057680
1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 72859369
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22487673
N-[2-(4-aminophenoxy)ethyl]-3-imidazol-1-ylpropanamide
CID 63237758

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide (CID 70146734) is N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide is Cc1ccc(OCCNC(=O)CC2CN(C(=O)NC3CCCCC3)CCN2c2ccnc(Cn3ccnc3)n2)cc1.
What is the InChIKey of N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?
The InChIKey is GXFNTKSKMMAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O3/c1-23-7-9-26(10-8-23)41-18-14-33-29(39)19-25-20-37(30(40)34-24-5-3-2-4-6-24)16-17-38(25)28-11-12-32-27(35-28)21-36-15-13-31-22-36/h7-13,15,22,24-25H,2-6,14,16-21H2,1H3,(H,33,39)(H,34,40).
What are the key properties of N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide?
N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 70146734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).