2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide

C16H23ClN4O3 — CID 74235033

IUPAC2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(NC(=O)N[C@@H]2CCNC[C@H]2O)cc1Cl
InChIInChI=1S/C16H23ClN4O3/c1-2-6-19-15(23)11-4-3-10(8-12(11)17)20-16(24)21-13-5-7-18-9-14(13)22/h3-4,8,13-14,18,22H,2,5-7,9H2,1H3,(H,19,23)(H2,20,21,24)/t13-,14-/m1/s1
InChIKeyBMLIDZLPKMTPMS-ZIAGYGMSSA-N
MW354.84 g/mol
LogP1.32
Rot. Bonds5

About 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide

2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide (PubChem CID 74235033) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide
PubChem CID74235033
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Name2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(NC(=O)N[C@@H]2CCNC[C@H]2O)cc1Cl
InChIInChI=1S/C16H23ClN4O3/c1-2-6-19-15(23)11-4-3-10(8-12(11)17)20-16(24)21-13-5-7-18-9-14(13)22/h3-4,8,13-14,18,22H,2,5-7,9H2,1H3,(H,19,23)(H2,20,21,24)/t13-,14-/m1/s1
InChIKeyBMLIDZLPKMTPMS-ZIAGYGMSSA-N
XLogP1.32
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide?
The IUPAC name of 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide (CID 74235033) is 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide.
What is the SMILES notation for 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide?
The canonical SMILES for 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide is CCCNC(=O)c1ccc(NC(=O)N[C@@H]2CCNC[C@H]2O)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide?
The InChIKey is BMLIDZLPKMTPMS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23ClN4O3/c1-2-6-19-15(23)11-4-3-10(8-12(11)17)20-16(24)21-13-5-7-18-9-14(13)22/h3-4,8,13-14,18,22H,2,5-7,9H2,1H3,(H,19,23)(H2,20,21,24)/t13-,14-/m1/s1.
What are the key properties of 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide?
2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide has a molecular weight of 354.84 g/mol, XLogP of 1.32, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide is sourced from PubChem (CID 74235033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).