1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea

C19H29N3O2 — CID 97308610

IUPAC1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea
SMILESCC(C)C[C@H](NC(=O)N[C@H]1CCO[C@H](C2CC2)C1)c1ccccn1
InChIInChI=1S/C19H29N3O2/c1-13(2)11-17(16-5-3-4-9-20-16)22-19(23)21-15-8-10-24-18(12-15)14-6-7-14/h3-5,9,13-15,17-18H,6-8,10-12H2,1-2H3,(H2,21,22,23)/t15-,17-,18-/m0/s1
InChIKeyKXEOEFYBUNOYOE-SZMVWBNQSA-N
MW331.46 g/mol
LogP3.43
Rot. Bonds6

About 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea

1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea (PubChem CID 97308610) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea.

Molecular Properties

Compound Name1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea
PubChem CID97308610
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea
SMILESCC(C)C[C@H](NC(=O)N[C@H]1CCO[C@H](C2CC2)C1)c1ccccn1
InChIInChI=1S/C19H29N3O2/c1-13(2)11-17(16-5-3-4-9-20-16)22-19(23)21-15-8-10-24-18(12-15)14-6-7-14/h3-5,9,13-15,17-18H,6-8,10-12H2,1-2H3,(H2,21,22,23)/t15-,17-,18-/m0/s1
InChIKeyKXEOEFYBUNOYOE-SZMVWBNQSA-N
XLogP3.43
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea?
The IUPAC name of 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea (CID 97308610) is 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea.
What is the SMILES notation for 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea?
The canonical SMILES for 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea is CC(C)C[C@H](NC(=O)N[C@H]1CCO[C@H](C2CC2)C1)c1ccccn1.
What is the InChIKey of 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea?
The InChIKey is KXEOEFYBUNOYOE-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13(2)11-17(16-5-3-4-9-20-16)22-19(23)21-15-8-10-24-18(12-15)14-6-7-14/h3-5,9,13-15,17-18H,6-8,10-12H2,1-2H3,(H2,21,22,23)/t15-,17-,18-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea?
1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea has a molecular weight of 331.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-cyclopropyloxan-4-yl]-3-[(1S)-3-methyl-1-pyridin-2-ylbutyl]urea is sourced from PubChem (CID 97308610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).