1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea

C17H33N3O2 — CID 97351711

IUPAC1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea
SMILESC[C@@H](CCNC(=O)N(C)CC1CCOCC1)N1CCCCC1
InChIInChI=1S/C17H33N3O2/c1-15(20-10-4-3-5-11-20)6-9-18-17(21)19(2)14-16-7-12-22-13-8-16/h15-16H,3-14H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyQIJWBNBJQUYEJW-HNNXBMFYSA-N
MW311.47 g/mol
LogP2.32
Rot. Bonds6

About 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea

1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea (PubChem CID 97351711) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea
PubChem CID97351711
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea
SMILESC[C@@H](CCNC(=O)N(C)CC1CCOCC1)N1CCCCC1
InChIInChI=1S/C17H33N3O2/c1-15(20-10-4-3-5-11-20)6-9-18-17(21)19(2)14-16-7-12-22-13-8-16/h15-16H,3-14H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyQIJWBNBJQUYEJW-HNNXBMFYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea with MolForge

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Related Compounds

1-methyl-1-(oxan-4-ylmethyl)-3-propylurea
CID 110752121
2-methyl-4-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 80541148
1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-methyl-3-[(3S)-3-morpholin-4-ylbutyl]urea
CID 125439774
N-(oxan-4-ylmethyl)-2-piperidin-1-ylpropan-1-amine
CID 55066116
(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839972
1-(cyclohexylmethyl)-1-methyl-3-propylurea
CID 115583089
N-methyl-N-(oxan-4-ylmethyl)cyclohexanecarboxamide
CID 110752395
4-(hydroxymethyl)-N-(3-piperidin-1-ylbutyl)piperidine-1-carboxamide
CID 84601030
(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 63707575
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
3-[(4-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
3-methyl-5-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 63707561

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea (CID 97351711) is 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea is C[C@@H](CCNC(=O)N(C)CC1CCOCC1)N1CCCCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea?
The InChIKey is QIJWBNBJQUYEJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-15(20-10-4-3-5-11-20)6-9-18-17(21)19(2)14-16-7-12-22-13-8-16/h15-16H,3-14H2,1-2H3,(H,18,21)/t15-/m0/s1.
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea?
1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea has a molecular weight of 311.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-ylmethyl)-3-[(3S)-3-piperidin-1-ylbutyl]urea is sourced from PubChem (CID 97351711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).