N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide

C22H32N6O2 — CID 11407286

IUPACN-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1
InChIInChI=1S/C22H32N6O2/c1-3-4-9-24-22(30)28-14-12-27(13-15-28)11-10-23-21(29)26-20-16-17(2)25-19-8-6-5-7-18(19)20/h5-8,16H,3-4,9-15H2,1-2H3,(H,24,30)(H2,23,25,26,29)
InChIKeyHWQBTMBHILRIQB-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.79
Rot. Bonds7

About N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide

N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide (PubChem CID 11407286) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
PubChem CID11407286
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC NameN-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1
InChIInChI=1S/C22H32N6O2/c1-3-4-9-24-22(30)28-14-12-27(13-15-28)11-10-23-21(29)26-20-16-17(2)25-19-8-6-5-7-18(19)20/h5-8,16H,3-4,9-15H2,1-2H3,(H,24,30)(H2,23,25,26,29)
InChIKeyHWQBTMBHILRIQB-UHFFFAOYSA-N
XLogP2.79
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(2-methylquinolin-4-yl)urea
CID 115571496
N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
CID 11166837
1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea
CID 11431799
1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11272188
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11465185
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea
CID 11442740
1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11261503
1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 174475479
1-[2-[3-[benzenesulfonyl(methyl)amino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10151832
N-benzyl-1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-phenylpiperidine-4-carboxamide
CID 69220967
1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide
CID 11260308

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide (CID 11407286) is N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1.
What is the InChIKey of N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide?
The InChIKey is HWQBTMBHILRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-3-4-9-24-22(30)28-14-12-27(13-15-28)11-10-23-21(29)26-20-16-17(2)25-19-8-6-5-7-18(19)20/h5-8,16H,3-4,9-15H2,1-2H3,(H,24,30)(H2,23,25,26,29).
What are the key properties of N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide?
N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 11407286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).