N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide

C22H27ClN4O4 — CID 3574681

IUPACN-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide
SMILESCc1cc(C(=O)NC2(C(=O)NCCNC(=O)c3ccc(Cl)cc3)CCNCC2)oc1C
InChIInChI=1S/C22H27ClN4O4/c1-14-13-18(31-15(14)2)20(29)27-22(7-9-24-10-8-22)21(30)26-12-11-25-19(28)16-3-5-17(23)6-4-16/h3-6,13,24H,7-12H2,1-2H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyBDMRVQILTRUBCU-UHFFFAOYSA-N
MW446.94 g/mol
LogP1.95
Rot. Bonds7

About N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide

N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide (PubChem CID 3574681) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide
PubChem CID3574681
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC NameN-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide
SMILESCc1cc(C(=O)NC2(C(=O)NCCNC(=O)c3ccc(Cl)cc3)CCNCC2)oc1C
InChIInChI=1S/C22H27ClN4O4/c1-14-13-18(31-15(14)2)20(29)27-22(7-9-24-10-8-22)21(30)26-12-11-25-19(28)16-3-5-17(23)6-4-16/h3-6,13,24H,7-12H2,1-2H3,(H,25,28)(H,26,30)(H,27,29)
InChIKeyBDMRVQILTRUBCU-UHFFFAOYSA-N
XLogP1.95
TPSA112.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(5-chlorothiophene-2-carbonyl)amino]piperidine-4-carboxamide
CID 3312919
2-chloro-N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-6-methoxypyridine-4-carboxamide
CID 74224446
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]piperidine-4-carboxamide
CID 3865572
N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide
CID 3676682
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide
CID 74226084
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide
CID 74229224
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
N-[2-[(4-chlorobenzoyl)amino]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119278612
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
N-[2-(4-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxamide
CID 63129179
4-chloro-N-[2-(3-piperidin-4-ylbutanoylamino)ethyl]benzamide;hydrochloride
CID 119703424
5-chloro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 33329592

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide?
The IUPAC name of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide (CID 3574681) is N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide is Cc1cc(C(=O)NC2(C(=O)NCCNC(=O)c3ccc(Cl)cc3)CCNCC2)oc1C.
What is the InChIKey of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide?
The InChIKey is BDMRVQILTRUBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-14-13-18(31-15(14)2)20(29)27-22(7-9-24-10-8-22)21(30)26-12-11-25-19(28)16-3-5-17(23)6-4-16/h3-6,13,24H,7-12H2,1-2H3,(H,25,28)(H,26,30)(H,27,29).
What are the key properties of N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide?
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide is sourced from PubChem (CID 3574681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).