[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C18H23N3O5 — CID 47592170

IUPAC[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCNC(=O)NC1CCC(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H23N3O5/c1-2-19-18(23)20-14-7-9-16(10-8-14)26-17(22)11-6-13-4-3-5-15(12-13)21(24)25/h3-6,11-12,14,16H,2,7-10H2,1H3,(H2,19,20,23)/b11-6+
InChIKeyKUHFSBGRKYJORC-IZZDOVSWSA-N
MW361.40 g/mol
LogP2.78
Rot. Bonds6

About [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 47592170) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID47592170
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCNC(=O)NC1CCC(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H23N3O5/c1-2-19-18(23)20-14-7-9-16(10-8-14)26-17(22)11-6-13-4-3-5-15(12-13)21(24)25/h3-6,11-12,14,16H,2,7-10H2,1H3,(H2,19,20,23)/b11-6+
InChIKeyKUHFSBGRKYJORC-IZZDOVSWSA-N
XLogP2.78
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290972
[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812286
[4-(ethylcarbamoylamino)cyclohexyl] 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 75268944
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
[3-(propylcarbamoylamino)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 56528508
ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
CID 94140903
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528

Frequently Asked Questions

What is the IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 47592170) is [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CCNC(=O)NC1CCC(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is KUHFSBGRKYJORC-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-2-19-18(23)20-14-7-9-16(10-8-14)26-17(22)11-6-13-4-3-5-15(12-13)21(24)25/h3-6,11-12,14,16H,2,7-10H2,1H3,(H2,19,20,23)/b11-6+.
What are the key properties of [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 361.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 47592170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).