1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea

C19H29N3O2 — CID 131642287

IUPAC1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea
SMILESCNC(=O)NCC1CCC2(CCN(Cc3ccccc3)CC2)CO1
InChIInChI=1S/C19H29N3O2/c1-20-18(23)21-13-17-7-8-19(15-24-17)9-11-22(12-10-19)14-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H2,20,21,23)
InChIKeyVRLJLQWKLYQFRG-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.38
Rot. Bonds4

About 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea

1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea (PubChem CID 131642287) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea.

Molecular Properties

Compound Name1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea
PubChem CID131642287
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea
SMILESCNC(=O)NCC1CCC2(CCN(Cc3ccccc3)CC2)CO1
InChIInChI=1S/C19H29N3O2/c1-20-18(23)21-13-17-7-8-19(15-24-17)9-11-22(12-10-19)14-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H2,20,21,23)
InChIKeyVRLJLQWKLYQFRG-UHFFFAOYSA-N
XLogP2.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3R)-9-benzoyl-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-3-methylurea
CID 97490738
(3R)-9-benzyl-N-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane-3-carboxamide
CID 97490682
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
CID 124623954
N-[[9-(2,3-dihydro-1H-inden-5-ylmethyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]ethanesulfonamide
CID 155875190
(2S)-N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methoxy-2-phenylacetamide
CID 42343316
1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-methoxypropyl)urea
CID 47874249
N-[[(2S)-8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 42341477
N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 45172256
3-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 109015843
8-benzyl-3-(pyridin-4-ylmethoxymethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155840021
N-[[9-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propane-2-sulfonamide
CID 155875275
4-phenyl-N-[[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]butanamide
CID 45242799

Frequently Asked Questions

What is the IUPAC name of 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea?
The IUPAC name of 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea (CID 131642287) is 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea.
What is the SMILES notation for 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea?
The canonical SMILES for 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea is CNC(=O)NCC1CCC2(CCN(Cc3ccccc3)CC2)CO1.
What is the InChIKey of 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea?
The InChIKey is VRLJLQWKLYQFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20-18(23)21-13-17-7-8-19(15-24-17)9-11-22(12-10-19)14-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H2,20,21,23).
What are the key properties of 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea?
1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea has a molecular weight of 331.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9-benzyl-2-oxa-9-azaspiro[5.5]undecan-3-yl)methyl]-3-methylurea is sourced from PubChem (CID 131642287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).