N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide

C23H28Cl2N2O2 — CID 55924693

IUPACN-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2/c24-18-4-3-17(9-19(18)25)20-2-1-5-27(20)21(28)13-26-22(29)23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,20H,1-2,5-8,10-13H2,(H,26,29)
InChIKeyTVXBFABFLJLYPY-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.99
Rot. Bonds4

About N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 55924693) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID55924693
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC NameN-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N2O2/c24-18-4-3-17(9-19(18)25)20-2-1-5-27(20)21(28)13-26-22(29)23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,20H,1-2,5-8,10-13H2,(H,26,29)
InChIKeyTVXBFABFLJLYPY-UHFFFAOYSA-N
XLogP4.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
N-[2-oxo-2-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]adamantane-1-carboxamide
CID 97010582
3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-(ethylamino)propan-1-one
CID 62834949
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
CID 18097569
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(methylamino)propan-1-one
CID 62638779
N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 51925999
3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949824

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide (CID 55924693) is N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is TVXBFABFLJLYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O2/c24-18-4-3-17(9-19(18)25)20-2-1-5-27(20)21(28)13-26-22(29)23-10-14-6-15(11-23)8-16(7-14)12-23/h3-4,9,14-16,20H,1-2,5-8,10-13H2,(H,26,29).
What are the key properties of N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 435.40 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 55924693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).