1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea

C19H25N3O — CID 147415979

IUPAC1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea
SMILESCCCCc1ccc(NC(=O)Nc2c[nH]c(CC3CC3)c2)cc1
InChIInChI=1S/C19H25N3O/c1-2-3-4-14-7-9-16(10-8-14)21-19(23)22-18-12-17(20-13-18)11-15-5-6-15/h7-10,12-13,15,20H,2-6,11H2,1H3,(H2,21,22,23)
InChIKeyDRNNOOKLBVQURY-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.95
Rot. Bonds7

About 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea

1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea (PubChem CID 147415979) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea
PubChem CID147415979
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea
SMILESCCCCc1ccc(NC(=O)Nc2c[nH]c(CC3CC3)c2)cc1
InChIInChI=1S/C19H25N3O/c1-2-3-4-14-7-9-16(10-8-14)21-19(23)22-18-12-17(20-13-18)11-15-5-6-15/h7-10,12-13,15,20H,2-6,11H2,1H3,(H2,21,22,23)
InChIKeyDRNNOOKLBVQURY-UHFFFAOYSA-N
XLogP4.95
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea?
The IUPAC name of 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea (CID 147415979) is 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea?
The canonical SMILES for 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea is CCCCc1ccc(NC(=O)Nc2c[nH]c(CC3CC3)c2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea?
The InChIKey is DRNNOOKLBVQURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-2-3-4-14-7-9-16(10-8-14)21-19(23)22-18-12-17(20-13-18)11-15-5-6-15/h7-10,12-13,15,20H,2-6,11H2,1H3,(H2,21,22,23).
What are the key properties of 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea?
1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea has a molecular weight of 311.43 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[5-(cyclopropylmethyl)-1H-pyrrol-3-yl]urea is sourced from PubChem (CID 147415979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).