[4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate

C24H35N5O5 — CID 144870828

IUPAC[4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate
SMILESCCNC(=O)C1(C(=O)NCC(=O)Nc2ccc(COC(=O)N3CCNCC3)cc2)CCCCC1
InChIInChI=1S/C24H35N5O5/c1-2-26-21(31)24(10-4-3-5-11-24)22(32)27-16-20(30)28-19-8-6-18(7-9-19)17-34-23(33)29-14-12-25-13-15-29/h6-9,25H,2-5,10-17H2,1H3,(H,26,31)(H,27,32)(H,28,30)
InChIKeyVRAGLHWJPISFAG-UHFFFAOYSA-N
MW473.57 g/mol
LogP1.37
Rot. Bonds8

About [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate

[4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate (PubChem CID 144870828) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate
PubChem CID144870828
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name[4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate
SMILESCCNC(=O)C1(C(=O)NCC(=O)Nc2ccc(COC(=O)N3CCNCC3)cc2)CCCCC1
InChIInChI=1S/C24H35N5O5/c1-2-26-21(31)24(10-4-3-5-11-24)22(32)27-16-20(30)28-19-8-6-18(7-9-19)17-34-23(33)29-14-12-25-13-15-29/h6-9,25H,2-5,10-17H2,1H3,(H,26,31)(H,27,32)(H,28,30)
InChIKeyVRAGLHWJPISFAG-UHFFFAOYSA-N
XLogP1.37
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl)methyl piperidine-1-carboxylate
CID 67794998
(4-hydroxyphenyl)methyl piperazine-1-carboxylate
CID 141088102
(4-tert-butylphenyl)methyl piperazine-1-carboxylate
CID 69141163
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
[4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
CID 166774141
[4-[[(2S)-2-[[2-(2-aminoethylamino)acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl piperazine-1-carboxylate
CID 71017352
(3,5-dimethoxyphenyl)methyl piperazine-1-carboxylate
CID 66720576
[4-methyl-3-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 66720556
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
N-(2-anilino-2-oxoethyl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 120624225
N-[2-(4-chloroanilino)-2-oxoethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120625334
2-(2,2-dimethylpiperazin-1-yl)-N-(4-propylphenyl)acetamide
CID 65462191

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate (CID 144870828) is [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate is CCNC(=O)C1(C(=O)NCC(=O)Nc2ccc(COC(=O)N3CCNCC3)cc2)CCCCC1.
What is the InChIKey of [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate?
The InChIKey is VRAGLHWJPISFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-2-26-21(31)24(10-4-3-5-11-24)22(32)27-16-20(30)28-19-8-6-18(7-9-19)17-34-23(33)29-14-12-25-13-15-29/h6-9,25H,2-5,10-17H2,1H3,(H,26,31)(H,27,32)(H,28,30).
What are the key properties of [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate?
[4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[1-(ethylcarbamoyl)cyclohexanecarbonyl]amino]acetyl]amino]phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 144870828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).