N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide

C17H22N2O3 — CID 95167823

IUPACN-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide
SMILESCC[C@H](C)N(C)CCNC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C17H22N2O3/c1-4-12(2)19(3)10-9-18-17(21)16-11-14(20)13-7-5-6-8-15(13)22-16/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyBFBSVWFVMYAMTJ-LBPRGKRZSA-N
MW302.37 g/mol
LogP2.25
Rot. Bonds6

About N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide

N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide (PubChem CID 95167823) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide
PubChem CID95167823
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC NameN-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide
SMILESCC[C@H](C)N(C)CCNC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C17H22N2O3/c1-4-12(2)19(3)10-9-18-17(21)16-11-14(20)13-7-5-6-8-15(13)22-16/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyBFBSVWFVMYAMTJ-LBPRGKRZSA-N
XLogP2.25
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-4-oxochromene-2-carboxamide
CID 54880765
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
N-[3-(ethylamino)propyl]-4-oxochromene-2-carboxamide
CID 43601604
N-(4-hydroxypentyl)-4-oxochromene-2-carboxamide
CID 107300405
N-[[4-(dimethylamino)phenyl]methyl]-4-oxochromene-2-carboxamide
CID 17469485
2-methyl-3-[(4-oxochromene-2-carbonyl)amino]propanoic acid
CID 62675118
N-[2-(4-methoxyphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 11638378
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxochromene-2-carboxamide
CID 17494612
N-(2-hydroxy-2-methylpentyl)-4-oxochromene-2-carboxamide
CID 103713082
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-oxochromene-2-carboxamide
CID 122295406
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-4-oxochromene-2-carboxamide
CID 93486038
ethyl N-[4-methyl-1-[(4-oxochromene-2-carbonyl)amino]pentan-2-yl]carbamate
CID 55654736

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide (CID 95167823) is N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide is CC[C@H](C)N(C)CCNC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is BFBSVWFVMYAMTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-12(2)19(3)10-9-18-17(21)16-11-14(20)13-7-5-6-8-15(13)22-16/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide?
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 95167823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).