(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide

C23H35N3O2 — CID 54651402

IUPAC(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
SMILESCCNC[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC(C)C
InChIInChI=1S/C23H35N3O2/c1-4-24-14-20-22(21(15-27)26(20)23(28)25-16(2)3)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h8,10-13,16,20-22,24,27H,4-7,9,14-15H2,1-3H3,(H,25,28)/t20-,21+,22-/m0/s1
InChIKeyQRQZFNNEVKENBA-BDTNDASRSA-N
MW385.55 g/mol
LogP3.50
Rot. Bonds7

About (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide

(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide (PubChem CID 54651402) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
PubChem CID54651402
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
SMILESCCNC[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC(C)C
InChIInChI=1S/C23H35N3O2/c1-4-24-14-20-22(21(15-27)26(20)23(28)25-16(2)3)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h8,10-13,16,20-22,24,27H,4-7,9,14-15H2,1-3H3,(H,25,28)/t20-,21+,22-/m0/s1
InChIKeyQRQZFNNEVKENBA-BDTNDASRSA-N
XLogP3.50
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide
CID 54649963
(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650356
(2S,3S,4S)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 54650719
(2S,3S,4S)-2-cyano-3-[4-(4-cyclopropylphenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137631525
(2S,3S,4S)-2-cyano-3-[4-[(E)-2-(3-fluorophenyl)ethenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137638588
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]azetidine-1-carboxamide
CID 137640699
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-3-[4-(2-phenylethynyl)phenyl]-N-propylazetidine-1-carboxamide
CID 137641113
(2S,3S,4S)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137642074
(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137642840
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-3-(4-phenylphenyl)-N-propylazetidine-1-carboxamide
CID 137645921
(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-propyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidine-1-carboxamide
CID 137647042
(2S,3S,4S)-2-cyano-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
CID 137654044

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The IUPAC name of (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide (CID 54651402) is (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide.
What is the SMILES notation for (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The canonical SMILES for (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide is CCNC[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC(C)C.
What is the InChIKey of (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The InChIKey is QRQZFNNEVKENBA-BDTNDASRSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-4-24-14-20-22(21(15-27)26(20)23(28)25-16(2)3)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h8,10-13,16,20-22,24,27H,4-7,9,14-15H2,1-3H3,(H,25,28)/t20-,21+,22-/m0/s1.
What are the key properties of (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide has a molecular weight of 385.55 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide is sourced from PubChem (CID 54651402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).