1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea

C20H26N4O — CID 112988776

IUPAC1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
SMILESCC(C)NC(=O)Nc1ccc(Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H26N4O/c1-15(2)21-20(25)23-18-7-5-16(6-8-18)22-17-9-11-19(12-10-17)24-13-3-4-14-24/h5-12,15,22H,3-4,13-14H2,1-2H3,(H2,21,23,25)
InChIKeyHSWGSYDAKSNGGE-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.56
Rot. Bonds5

About 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea

1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea (PubChem CID 112988776) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
PubChem CID112988776
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
SMILESCC(C)NC(=O)Nc1ccc(Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H26N4O/c1-15(2)21-20(25)23-18-7-5-16(6-8-18)22-17-9-11-19(12-10-17)24-13-3-4-14-24/h5-12,15,22H,3-4,13-14H2,1-2H3,(H2,21,23,25)
InChIKeyHSWGSYDAKSNGGE-UHFFFAOYSA-N
XLogP4.56
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524
N'-propan-2-yl-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47224104
N-[4-(4-pyrrolidin-1-ylanilino)phenyl]propanamide
CID 112988748
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
methyl N-[4-(4-piperidin-1-ylanilino)phenyl]carbamate
CID 112988794
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265
5-(4-piperidin-1-ylanilino)-N-propan-2-ylpyridine-2-carboxamide
CID 109179591
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
N-[3-[1-[(4-piperidin-1-ylphenyl)carbamoylamino]ethyl]phenyl]acetamide
CID 55696566

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea?
The IUPAC name of 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea (CID 112988776) is 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea is CC(C)NC(=O)Nc1ccc(Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea?
The InChIKey is HSWGSYDAKSNGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15(2)21-20(25)23-18-7-5-16(6-8-18)22-17-9-11-19(12-10-17)24-13-3-4-14-24/h5-12,15,22H,3-4,13-14H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea?
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea has a molecular weight of 338.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea is sourced from PubChem (CID 112988776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).