1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea

C19H29N3O3 — CID 95206581

IUPAC1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H29N3O3/c1-14(2)21-19(23)20-11-16-4-3-7-22(13-16)12-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10,14,16H,3-4,7-9,11-13H2,1-2H3,(H2,20,21,23)/t16-/m0/s1
InChIKeySRABCDQLDZTNJQ-INIZCTEOSA-N
MW347.46 g/mol
LogP2.38
Rot. Bonds5

About 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea

1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea (PubChem CID 95206581) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
PubChem CID95206581
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H29N3O3/c1-14(2)21-19(23)20-11-16-4-3-7-22(13-16)12-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10,14,16H,3-4,7-9,11-13H2,1-2H3,(H2,20,21,23)/t16-/m0/s1
InChIKeySRABCDQLDZTNJQ-INIZCTEOSA-N
XLogP2.38
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204325
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49260949
1-[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56753999
N-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240821
3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 42565210
1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 56743428
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 25302920
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135268
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 136582146
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea (CID 95206581) is 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea?
The InChIKey is SRABCDQLDZTNJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14(2)21-19(23)20-11-16-4-3-7-22(13-16)12-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10,14,16H,3-4,7-9,11-13H2,1-2H3,(H2,20,21,23)/t16-/m0/s1.
What are the key properties of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea?
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea has a molecular weight of 347.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 95206581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).