(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide

C19H23N3O2 — CID 97359594

IUPAC(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide
SMILESN#Cc1cccc(/C=C\C(=O)N[C@@H](CC(N)=O)C2CCCCC2)c1
InChIInChI=1S/C19H23N3O2/c20-13-15-6-4-5-14(11-15)9-10-19(24)22-17(12-18(21)23)16-7-2-1-3-8-16/h4-6,9-11,16-17H,1-3,7-8,12H2,(H2,21,23)(H,22,24)/b10-9-/t17-/m0/s1
InChIKeyDGTXZTPUOJCEAD-IBSYWUHOSA-N
MW325.41 g/mol
LogP2.51
Rot. Bonds6

About (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide

(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide (PubChem CID 97359594) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide.

Molecular Properties

Compound Name(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide
PubChem CID97359594
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide
SMILESN#Cc1cccc(/C=C\C(=O)N[C@@H](CC(N)=O)C2CCCCC2)c1
InChIInChI=1S/C19H23N3O2/c20-13-15-6-4-5-14(11-15)9-10-19(24)22-17(12-18(21)23)16-7-2-1-3-8-16/h4-6,9-11,16-17H,1-3,7-8,12H2,(H2,21,23)(H,22,24)/b10-9-/t17-/m0/s1
InChIKeyDGTXZTPUOJCEAD-IBSYWUHOSA-N
XLogP2.51
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
CID 78864161
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
(Z)-3-(3-cyanophenyl)-N-[(3R)-1,1-dioxothian-3-yl]prop-2-enamide
CID 97359258
3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76924053
(E)-3-(3-cyanophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 115880739
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide?
The IUPAC name of (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide (CID 97359594) is (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide.
What is the SMILES notation for (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide?
The canonical SMILES for (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide is N#Cc1cccc(/C=C\C(=O)N[C@@H](CC(N)=O)C2CCCCC2)c1.
What is the InChIKey of (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide?
The InChIKey is DGTXZTPUOJCEAD-IBSYWUHOSA-N. The full InChI is InChI=1S/C19H23N3O2/c20-13-15-6-4-5-14(11-15)9-10-19(24)22-17(12-18(21)23)16-7-2-1-3-8-16/h4-6,9-11,16-17H,1-3,7-8,12H2,(H2,21,23)(H,22,24)/b10-9-/t17-/m0/s1.
What are the key properties of (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide?
(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide has a molecular weight of 325.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide is sourced from PubChem (CID 97359594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).