N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide

C27H33N3O3 — CID 58083283

IUPACN-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCCC(C)NCc1cnc2c(C)c(NC(=O)c3ccc(OCC4CCCO4)cc3)ccc2c1
InChIInChI=1S/C27H33N3O3/c1-4-18(2)28-15-20-14-22-9-12-25(19(3)26(22)29-16-20)30-27(31)21-7-10-23(11-8-21)33-17-24-6-5-13-32-24/h7-12,14,16,18,24,28H,4-6,13,15,17H2,1-3H3,(H,30,31)
InChIKeyZDYOFALNCXUSAB-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.24
Rot. Bonds9

About N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide

N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 58083283) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID58083283
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCCC(C)NCc1cnc2c(C)c(NC(=O)c3ccc(OCC4CCCO4)cc3)ccc2c1
InChIInChI=1S/C27H33N3O3/c1-4-18(2)28-15-20-14-22-9-12-25(19(3)26(22)29-16-20)30-27(31)21-7-10-23(11-8-21)33-17-24-6-5-13-32-24/h7-12,14,16,18,24,28H,4-6,13,15,17H2,1-3H3,(H,30,31)
InChIKeyZDYOFALNCXUSAB-UHFFFAOYSA-N
XLogP5.24
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[8-methyl-3-[(2-methylpropylamino)methyl]quinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083280
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083272
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083298
N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083319
N-[3-[[(2-methoxy-2-methylpropyl)amino]methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083323
N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 66726868
4-(cyclopropylmethoxy)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18435902
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
CID 58111661
N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59505992
4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide
CID 58111639
N-(3-formyl-8-methylquinolin-7-yl)-4-(oxolan-3-ylmethoxy)benzamide
CID 87126681
3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196435

Frequently Asked Questions

What is the IUPAC name of N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide (CID 58083283) is N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide is CCC(C)NCc1cnc2c(C)c(NC(=O)c3ccc(OCC4CCCO4)cc3)ccc2c1.
What is the InChIKey of N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is ZDYOFALNCXUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-18(2)28-15-20-14-22-9-12-25(19(3)26(22)29-16-20)30-27(31)21-7-10-23(11-8-21)33-17-24-6-5-13-32-24/h7-12,14,16,18,24,28H,4-6,13,15,17H2,1-3H3,(H,30,31).
What are the key properties of N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide?
N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 447.58 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 58083283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).