1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea

C27H23N3O3 — CID 70395287

IUPAC1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea
SMILESC[C@@H](NC(=O)Nc1ccc2c(c1)CCc1cc([N+](=O)[O-])ccc1-2)c1cccc2ccccc12
InChIInChI=1S/C27H23N3O3/c1-17(23-8-4-6-18-5-2-3-7-24(18)23)28-27(31)29-21-11-13-25-19(15-21)9-10-20-16-22(30(32)33)12-14-26(20)25/h2-8,11-17H,9-10H2,1H3,(H2,28,29,31)/t17-/m1/s1
InChIKeyTUWQLWUNCYYSNI-QGZVFWFLSA-N
MW437.50 g/mol
LogP6.40
Rot. Bonds4

About 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea

1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea (PubChem CID 70395287) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea
PubChem CID70395287
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea
SMILESC[C@@H](NC(=O)Nc1ccc2c(c1)CCc1cc([N+](=O)[O-])ccc1-2)c1cccc2ccccc12
InChIInChI=1S/C27H23N3O3/c1-17(23-8-4-6-18-5-2-3-7-24(18)23)28-27(31)29-21-11-13-25-19(15-21)9-10-20-16-22(30(32)33)12-14-26(20)25/h2-8,11-17H,9-10H2,1H3,(H2,28,29,31)/t17-/m1/s1
InChIKeyTUWQLWUNCYYSNI-QGZVFWFLSA-N
XLogP6.40
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-naphthalen-1-ylethyl]-3-(8-nitronaphthalen-2-yl)urea
CID 56990515
2-[[(1S)-1-naphthalen-1-ylethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9397574
1-[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl]-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 99807610
N-(1-naphthalen-1-ylethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24636355
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8587779
2-methyl-N'-(1-naphthalen-1-ylethyl)-5-nitrobenzohydrazide
CID 163236401
2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-(1-naphthalen-1-ylethyl)-3-(4-pyrimidin-2-yloxyphenyl)urea
CID 87044684
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447405
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea?
The IUPAC name of 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea (CID 70395287) is 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea.
What is the SMILES notation for 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea?
The canonical SMILES for 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea is C[C@@H](NC(=O)Nc1ccc2c(c1)CCc1cc([N+](=O)[O-])ccc1-2)c1cccc2ccccc12.
What is the InChIKey of 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea?
The InChIKey is TUWQLWUNCYYSNI-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-17(23-8-4-6-18-5-2-3-7-24(18)23)28-27(31)29-21-11-13-25-19(15-21)9-10-20-16-22(30(32)33)12-14-26(20)25/h2-8,11-17H,9-10H2,1H3,(H2,28,29,31)/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea?
1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea has a molecular weight of 437.50 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-naphthalen-1-ylethyl]-3-(7-nitro-9,10-dihydrophenanthren-2-yl)urea is sourced from PubChem (CID 70395287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).