1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea

C31H29N5O3 — CID 132598320

IUPAC1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1cccc2c(=O)c3cccc(NC(=O)N[C@@H](C)c4ccccc4)c3[nH]c12)c1ccccc1
InChIInChI=1S/C31H29N5O3/c1-19(21-11-5-3-6-12-21)32-30(38)34-25-17-9-15-23-27(25)36-28-24(29(23)37)16-10-18-26(28)35-31(39)33-20(2)22-13-7-4-8-14-22/h3-20H,1-2H3,(H,36,37)(H2,32,34,38)(H2,33,35,39)/t19-,20-/m0/s1
InChIKeyRRIUFVZNBRORTL-PMACEKPBSA-N
MW519.61 g/mol
LogP6.45
Rot. Bonds6

About 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea

1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 132598320) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea
PubChem CID132598320
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1cccc2c(=O)c3cccc(NC(=O)N[C@@H](C)c4ccccc4)c3[nH]c12)c1ccccc1
InChIInChI=1S/C31H29N5O3/c1-19(21-11-5-3-6-12-21)32-30(38)34-25-17-9-15-23-27(25)36-28-24(29(23)37)16-10-18-26(28)35-31(39)33-20(2)22-13-7-4-8-14-22/h3-20H,1-2H3,(H,36,37)(H2,32,34,38)(H2,33,35,39)/t19-,20-/m0/s1
InChIKeyRRIUFVZNBRORTL-PMACEKPBSA-N
XLogP6.45
TPSA115.12 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
1-(8-methylquinolin-5-yl)-3-[(1S)-1-phenylethyl]urea
CID 51945829
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
1-[2-[(2-oxoimidazolidin-1-yl)methyl]phenyl]-3-[(1R)-1-phenylethyl]urea
CID 75505388
1-[1-(4-fluorophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 47032089
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
1-(3-butoxy-2-methoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 174685304
1-(2-chlorophenyl)-3-[1-(4-chlorophenyl)ethyl]urea
CID 17182401
1-[6-methyl-1-[6-methyl-2-[[(1R)-1-phenylethyl]carbamoylamino]naphthalen-1-yl]naphthalen-2-yl]-3-[(1R)-1-phenylethyl]urea
CID 101486362
1-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-naphthalen-1-ylurea
CID 40647880
1-(5-fluoro-2-methylphenyl)-3-[(1S)-1-phenylethyl]urea
CID 51944551

Frequently Asked Questions

What is the IUPAC name of 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea (CID 132598320) is 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea is C[C@H](NC(=O)Nc1cccc2c(=O)c3cccc(NC(=O)N[C@@H](C)c4ccccc4)c3[nH]c12)c1ccccc1.
What is the InChIKey of 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is RRIUFVZNBRORTL-PMACEKPBSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-19(21-11-5-3-6-12-21)32-30(38)34-25-17-9-15-23-27(25)36-28-24(29(23)37)16-10-18-26(28)35-31(39)33-20(2)22-13-7-4-8-14-22/h3-20H,1-2H3,(H,36,37)(H2,32,34,38)(H2,33,35,39)/t19-,20-/m0/s1.
What are the key properties of 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea?
1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 519.61 g/mol, XLogP of 6.45, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-oxo-5-[[(1S)-1-phenylethyl]carbamoylamino]-10H-acridin-4-yl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 132598320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).