1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea

C25H29N5O — CID 57279783

IUPAC1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea
SMILESNC(=O)N(Cc1ccccc1)C1CCN(CCc2ccc(-c3cccc(N)n3)cc2)C1
InChIInChI=1S/C25H29N5O/c26-24-8-4-7-23(28-24)21-11-9-19(10-12-21)13-15-29-16-14-22(18-29)30(25(27)31)17-20-5-2-1-3-6-20/h1-12,22H,13-18H2,(H2,26,28)(H2,27,31)
InChIKeyGRIRNDDICUJUCY-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.53
Rot. Bonds7

About 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea

1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea (PubChem CID 57279783) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea.

Molecular Properties

Compound Name1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea
PubChem CID57279783
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea
SMILESNC(=O)N(Cc1ccccc1)C1CCN(CCc2ccc(-c3cccc(N)n3)cc2)C1
InChIInChI=1S/C25H29N5O/c26-24-8-4-7-23(28-24)21-11-9-19(10-12-21)13-15-29-16-14-22(18-29)30(25(27)31)17-20-5-2-1-3-6-20/h1-12,22H,13-18H2,(H2,26,28)(H2,27,31)
InChIKeyGRIRNDDICUJUCY-UHFFFAOYSA-N
XLogP3.53
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl]pyridin-2-amine
CID 18414443
N-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 70006888
6-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]pyridin-2-amine
CID 12016074
6-[4-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]pyridin-2-amine
CID 18414394
3-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-N-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 18414455
6-[4-[2-[4-(1-phenylpropan-2-yl)piperazin-1-yl]ethyl]phenyl]pyridin-2-amine
CID 18414414
N-[3-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-(4-fluorophenyl)acetamide
CID 18414515
2,4-bis[4-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]piperazin-1-yl]-1,5-bis(4-chlorophenyl)pentan-3-one
CID 151062106
8-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 18414542
6-[2-cyclobutyloxy-4-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]phenyl]pyridin-2-amine
CID 54381772
N-[(4-methoxyphenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 164851926
N-[(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 164851901

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea?
The IUPAC name of 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea (CID 57279783) is 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea.
What is the SMILES notation for 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea?
The canonical SMILES for 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea is NC(=O)N(Cc1ccccc1)C1CCN(CCc2ccc(-c3cccc(N)n3)cc2)C1.
What is the InChIKey of 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea?
The InChIKey is GRIRNDDICUJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c26-24-8-4-7-23(28-24)21-11-9-19(10-12-21)13-15-29-16-14-22(18-29)30(25(27)31)17-20-5-2-1-3-6-20/h1-12,22H,13-18H2,(H2,26,28)(H2,27,31).
What are the key properties of 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea?
1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea has a molecular weight of 415.54 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]pyrrolidin-3-yl]-1-benzylurea is sourced from PubChem (CID 57279783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).