methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate

C22H39N3O4 — CID 10364173

IUPACmethyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate
SMILESCCN(CC)C(=O)C(CC(=O)OC)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H39N3O4/c1-4-24(5-2)21(27)19(16-20(26)29-3)25(18-14-10-7-11-15-18)22(28)23-17-12-8-6-9-13-17/h17-19H,4-16H2,1-3H3,(H,23,28)
InChIKeyOVTCRGKSBPQAKU-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.46
Rot. Bonds8

About methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate

methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate (PubChem CID 10364173) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate
PubChem CID10364173
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Namemethyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate
SMILESCCN(CC)C(=O)C(CC(=O)OC)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H39N3O4/c1-4-24(5-2)21(27)19(16-20(26)29-3)25(18-14-10-7-11-15-18)22(28)23-17-12-8-6-9-13-17/h17-19H,4-16H2,1-3H3,(H,23,28)
InChIKeyOVTCRGKSBPQAKU-UHFFFAOYSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl {1-[(ethylamino)carbonyl]-3-oxopiperazin-2-yl}acetate
CID 2954797
2-Quinoxalineacetic acid, 1-[(ethylamino)carbonyl]decahydro-3-oxo-, ethyl ester
CID 2969387
Ethyl [1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 4889004
Methyl 2-[1-(cyclohexylcarbamoyl)-3-oxopiperazin-2-yl]acetate
CID 2950779
methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate
CID 944840
Dimethyl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate
CID 10429123
Methyl 4-(diethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate
CID 10449269
Methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate
CID 134915277
Methyl 4-(ethylamino)-4-oxo-3-[propan-2-yl(propan-2-ylcarbamoyl)amino]butanoate
CID 134915448
Methyl 2-(1-(cyclohexylcarbamoyl)-3-oxodecahydroquinoxalin-2-yl)acetate
CID 2954703
Butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane
CID 143058121
3-Amino-4-[1-[cyclohexyl(formyl)amino]ethylamino]-4-oxobutanoic acid
CID 174221652

Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate?
The IUPAC name of methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate (CID 10364173) is methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate?
The canonical SMILES for methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate is CCN(CC)C(=O)C(CC(=O)OC)N(C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate?
The InChIKey is OVTCRGKSBPQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4/c1-4-24(5-2)21(27)19(16-20(26)29-3)25(18-14-10-7-11-15-18)22(28)23-17-12-8-6-9-13-17/h17-19H,4-16H2,1-3H3,(H,23,28).
What are the key properties of methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate?
methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate has a molecular weight of 409.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(diethylamino)-4-oxobutanoate is sourced from PubChem (CID 10364173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).