1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide

C26H30ClN5O3 — CID 144811873

IUPAC1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide
SMILESClc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1ccc(-n2nccn2)cc1
InChIInChI=1S/C16H22ClNO.C10H8N4O2/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;11-10(16)9(15)7-1-3-8(4-2-7)14-12-5-6-13-14/h5,8,12,14H,1-4,6-7,9-11H2;1-6H,(H2,11,16)
InChIKeyVKHVDTHHNDQNQC-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.84
Rot. Bonds9

About 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide

1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide (PubChem CID 144811873) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide
PubChem CID144811873
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide
SMILESClc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1ccc(-n2nccn2)cc1
InChIInChI=1S/C16H22ClNO.C10H8N4O2/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;11-10(16)9(15)7-1-3-8(4-2-7)14-12-5-6-13-14/h5,8,12,14H,1-4,6-7,9-11H2;1-6H,(H2,11,16)
InChIKeyVKHVDTHHNDQNQC-UHFFFAOYSA-N
XLogP3.84
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-[1-(4-fluorophenyl)pyrazol-4-yl]-2-oxoacetamide
CID 144811733
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(1-propan-2-ylindazol-6-yl)phenyl]acetamide
CID 144811505
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;ethane;2-oxo-2-[4-(2-propan-2-ylindazol-5-yl)phenyl]acetamide
CID 144811407
1-[3-[3-chloro-4-(oxan-4-yloxy)phenyl]propyl]pyrrolidine
CID 118058024
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
CID 144811493
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2,2-difluoro-2-[2-(4-fluorophenoxy)-4-pyridinyl]acetamide
CID 144811839
2-(6-chloro-1-benzothiophen-2-yl)-2-oxoacetamide;1-[3-(4-cyclopropyloxy-3-fluorophenyl)propyl]pyrrolidine
CID 144811842
(3S)-1-[4-(3,4-dichlorophenyl)butyl]piperidine-3-carboxamide
CID 99785633
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
2-amino-N-[2-(3,4-dichlorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 10337537
3-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-amine
CID 115005357
(3R)-N-[1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(1-methylindazol-5-yl)pyrrolidine-3-carboxamide
CID 134288478

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide?
The IUPAC name of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide (CID 144811873) is 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide?
The canonical SMILES for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide is Clc1cc(CCCN2CCCC2)ccc1OC1CC1.NC(=O)C(=O)c1ccc(-n2nccn2)cc1.
What is the InChIKey of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide?
The InChIKey is VKHVDTHHNDQNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO.C10H8N4O2/c17-15-12-13(4-3-11-18-9-1-2-10-18)5-8-16(15)19-14-6-7-14;11-10(16)9(15)7-1-3-8(4-2-7)14-12-5-6-13-14/h5,8,12,14H,1-4,6-7,9-11H2;1-6H,(H2,11,16).
What are the key properties of 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide?
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide has a molecular weight of 496.01 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]pyrrolidine;2-oxo-2-[4-(triazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 144811873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).