3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide

C19H29N3O3 — CID 126440793

IUPAC3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide
SMILESCc1ccc(NC(=O)CC(C)C)cc1NC(=O)NC[C@@H]1CCCOC1
InChIInChI=1S/C19H29N3O3/c1-13(2)9-18(23)21-16-7-6-14(3)17(10-16)22-19(24)20-11-15-5-4-8-25-12-15/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,21,23)(H2,20,22,24)/t15-/m0/s1
InChIKeyOVFBANJRURUINX-HNNXBMFYSA-N
MW347.46 g/mol
LogP3.53
Rot. Bonds6

About 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide

3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide (PubChem CID 126440793) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide
PubChem CID126440793
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide
SMILESCc1ccc(NC(=O)CC(C)C)cc1NC(=O)NC[C@@H]1CCCOC1
InChIInChI=1S/C19H29N3O3/c1-13(2)9-18(23)21-16-7-6-14(3)17(10-16)22-19(24)20-11-15-5-4-8-25-12-15/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,21,23)(H2,20,22,24)/t15-/m0/s1
InChIKeyOVFBANJRURUINX-HNNXBMFYSA-N
XLogP3.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3-(oxan-3-ylmethyl)urea
CID 118790983
N-(5-acetamido-2-methylphenyl)-3-methylbutanamide
CID 47191002
1-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-3-[[(3S)-oxan-3-yl]methyl]urea
CID 124607773
1-(3,4-dihydro-2H-chromen-6-yl)-3-(oxan-3-ylmethyl)urea
CID 126769025
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea
CID 98153440
3-methyl-4-(3-methylbutanoylamino)-N-(oxan-3-yl)benzamide
CID 75422339
N-[4-methyl-3-(piperidin-4-ylmethylcarbamoylamino)phenyl]cyclopentanecarboxamide
CID 118785519
1-[3-(1-hydroxyethyl)phenyl]-3-(oxolan-3-ylmethyl)urea
CID 62824753
1-(4-methoxy-2-methylphenyl)-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 125170007
3-methyl-N-(2-methylpropyl)-4-(oxan-3-ylmethylamino)benzamide
CID 132970891
[4-[[5-(cyclohexylmethylcarbamoylamino)-2-methylphenyl]carbamoyl]phenyl] acetate
CID 10526294
1-methyl-3-(oxan-3-ylmethyl)urea
CID 115588448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide (CID 126440793) is 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide is Cc1ccc(NC(=O)CC(C)C)cc1NC(=O)NC[C@@H]1CCCOC1.
What is the InChIKey of 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide?
The InChIKey is OVFBANJRURUINX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)9-18(23)21-16-7-6-14(3)17(10-16)22-19(24)20-11-15-5-4-8-25-12-15/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,21,23)(H2,20,22,24)/t15-/m0/s1.
What are the key properties of 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide?
3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide has a molecular weight of 347.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-methyl-3-[[(3S)-oxan-3-yl]methylcarbamoylamino]phenyl]butanamide is sourced from PubChem (CID 126440793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).