1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea

C22H28N4O2 — CID 95273745

IUPAC1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
SMILESCCN(C(=O)NC[C@@H](c1ccco1)N1CCCC1)[C@@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C22H28N4O2/c1-3-26(17(2)19-10-8-18(15-23)9-11-19)22(27)24-16-20(21-7-6-14-28-21)25-12-4-5-13-25/h6-11,14,17,20H,3-5,12-13,16H2,1-2H3,(H,24,27)/t17-,20-/m0/s1
InChIKeyCXDGZTXZRKMKQS-PXNSSMCTSA-N
MW380.49 g/mol
LogP4.08
Rot. Bonds7

About 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea

1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 95273745) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID95273745
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea
SMILESCCN(C(=O)NC[C@@H](c1ccco1)N1CCCC1)[C@@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C22H28N4O2/c1-3-26(17(2)19-10-8-18(15-23)9-11-19)22(27)24-16-20(21-7-6-14-28-21)25-12-4-5-13-25/h6-11,14,17,20H,3-5,12-13,16H2,1-2H3,(H,24,27)/t17-,20-/m0/s1
InChIKeyCXDGZTXZRKMKQS-PXNSSMCTSA-N
XLogP4.08
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(diethylamino)ethyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-(2-methylpropyl)urea
CID 52539365
2-(diethylamino)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 56538321
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304639
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 60636600
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 93157841
(2R)-2-(dimethylamino)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide
CID 94956250
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]butanamide
CID 112503325
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-hydroxybutyl)urea
CID 111336996
(2S)-2-amino-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]pentanamide
CID 107569214
(2S)-2-amino-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 79023553
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]cyclopropanecarboxamide
CID 7780302
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-phenylpentanamide
CID 110312900

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea (CID 95273745) is 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea is CCN(C(=O)NC[C@@H](c1ccco1)N1CCCC1)[C@@H](C)c1ccc(C#N)cc1.
What is the InChIKey of 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is CXDGZTXZRKMKQS-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-26(17(2)19-10-8-18(15-23)9-11-19)22(27)24-16-20(21-7-6-14-28-21)25-12-4-5-13-25/h6-11,14,17,20H,3-5,12-13,16H2,1-2H3,(H,24,27)/t17-,20-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea?
1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 380.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-cyanophenyl)ethyl]-1-ethyl-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 95273745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).