1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea

C20H33N3O — CID 154205114

IUPAC1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea
SMILESCC(CC1CCCCC1)NCc1ccccc1N(C(N)=O)C(C)C
InChIInChI=1S/C20H33N3O/c1-15(2)23(20(21)24)19-12-8-7-11-18(19)14-22-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,22H,4-6,9-10,13-14H2,1-3H3,(H2,21,24)
InChIKeyPPSNEDYSFCIGFL-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.43
Rot. Bonds7

About 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea

1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea (PubChem CID 154205114) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea
PubChem CID154205114
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea
SMILESCC(CC1CCCCC1)NCc1ccccc1N(C(N)=O)C(C)C
InChIInChI=1S/C20H33N3O/c1-15(2)23(20(21)24)19-12-8-7-11-18(19)14-22-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,22H,4-6,9-10,13-14H2,1-3H3,(H2,21,24)
InChIKeyPPSNEDYSFCIGFL-UHFFFAOYSA-N
XLogP4.43
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea?
The IUPAC name of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea (CID 154205114) is 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea?
The canonical SMILES for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea is CC(CC1CCCCC1)NCc1ccccc1N(C(N)=O)C(C)C.
What is the InChIKey of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea?
The InChIKey is PPSNEDYSFCIGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-15(2)23(20(21)24)19-12-8-7-11-18(19)14-22-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,22H,4-6,9-10,13-14H2,1-3H3,(H2,21,24).
What are the key properties of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea?
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea has a molecular weight of 331.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea is sourced from PubChem (CID 154205114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).