1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea

C18H21N3O3 — CID 97086720

IUPAC1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESC[C@H](C[C@@H](O)c1ccco1)NC(=O)N[C@@H](C)c1cccc(C#N)c1
InChIInChI=1S/C18H21N3O3/c1-12(9-16(22)17-7-4-8-24-17)20-18(23)21-13(2)15-6-3-5-14(10-15)11-19/h3-8,10,12-13,16,22H,9H2,1-2H3,(H2,20,21,23)/t12-,13+,16-/m1/s1
InChIKeyKSMFDXYKMMYYLQ-DVOMOZLQSA-N
MW327.38 g/mol
LogP3.02
Rot. Bonds6

About 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea

1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (PubChem CID 97086720) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
PubChem CID97086720
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESC[C@H](C[C@@H](O)c1ccco1)NC(=O)N[C@@H](C)c1cccc(C#N)c1
InChIInChI=1S/C18H21N3O3/c1-12(9-16(22)17-7-4-8-24-17)20-18(23)21-13(2)15-6-3-5-14(10-15)11-19/h3-8,10,12-13,16,22H,9H2,1-2H3,(H2,20,21,23)/t12-,13+,16-/m1/s1
InChIKeyKSMFDXYKMMYYLQ-DVOMOZLQSA-N
XLogP3.02
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 95969459
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 110893573
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
CID 97326681
(2S)-N-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-2-hydroxy-2-phenylacetamide
CID 99589419
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 97320817
1-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2-methylfuran-3-yl)methyl]urea
CID 97066307
(2S)-N-(3-cyanophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755318
1-[1-(3-bromophenyl)ethyl]-3-[1-(furan-2-yl)propan-2-yl]urea
CID 55629678
3-[2-(furan-2-yl)-1-hydroxyethyl]benzonitrile
CID 83173061
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771
1-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(1S)-2-methyl-1-pyridin-2-ylpropyl]urea
CID 97225262
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 110893540

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (CID 97086720) is 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is C[C@H](C[C@@H](O)c1ccco1)NC(=O)N[C@@H](C)c1cccc(C#N)c1.
What is the InChIKey of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The InChIKey is KSMFDXYKMMYYLQ-DVOMOZLQSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(9-16(22)17-7-4-8-24-17)20-18(23)21-13(2)15-6-3-5-14(10-15)11-19/h3-8,10,12-13,16,22H,9H2,1-2H3,(H2,20,21,23)/t12-,13+,16-/m1/s1.
What are the key properties of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea has a molecular weight of 327.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is sourced from PubChem (CID 97086720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).