N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride

C20H32Cl2N4O3 — CID 119871140

IUPACN-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(CN1CCCCCCC1)Nc1ccc(NC(=O)C2CC(O)CN2)cc1
InChIInChI=1S/C20H30N4O3.2ClH/c25-17-12-18(21-13-17)20(27)23-16-8-6-15(7-9-16)22-19(26)14-24-10-4-2-1-3-5-11-24;;/h6-9,17-18,21,25H,1-5,10-14H2,(H,22,26)(H,23,27);2*1H
InChIKeyHDGFLHVHZAZEAZ-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.40
Rot. Bonds5

About N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride

N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 119871140) has the molecular formula C20H32Cl2N4O3 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
PubChem CID119871140
Molecular FormulaC20H32Cl2N4O3
Molecular Weight447.41 g/mol
Exact Mass446.19
IUPAC NameN-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(CN1CCCCCCC1)Nc1ccc(NC(=O)C2CC(O)CN2)cc1
InChIInChI=1S/C20H30N4O3.2ClH/c25-17-12-18(21-13-17)20(27)23-16-8-6-15(7-9-16)22-19(26)14-24-10-4-2-1-3-5-11-24;;/h6-9,17-18,21,25H,1-5,10-14H2,(H,22,26)(H,23,27);2*1H
InChIKeyHDGFLHVHZAZEAZ-UHFFFAOYSA-N
XLogP2.40
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119702405
4-hydroxy-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119852977
N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]piperidine-3-carboxamide;dihydrochloride
CID 154915036
4-hydroxy-N-(6-piperidin-1-yl-3-pyridinyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 119840261
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]pyrrolidine-3-carboxamide
CID 119848878
N-[3-(azepan-1-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119892146
4-hydroxy-N-[4-(3,3,3-trifluoropropyl)phenyl]pyrrolidine-2-carboxamide
CID 119808841
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704274
(2R,4R)-4-hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 93044428
N-[4-(cyclopropylcarbamoyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119698538
4-hydroxy-N-[4-(1H-imidazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 119871848

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride (CID 119871140) is N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(CN1CCCCCCC1)Nc1ccc(NC(=O)C2CC(O)CN2)cc1.
What is the InChIKey of N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is HDGFLHVHZAZEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.2ClH/c25-17-12-18(21-13-17)20(27)23-16-8-6-15(7-9-16)22-19(26)14-24-10-4-2-1-3-5-11-24;;/h6-9,17-18,21,25H,1-5,10-14H2,(H,22,26)(H,23,27);2*1H.
What are the key properties of N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 447.41 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119871140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).