1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea

C27H29N3O3 — CID 143240748

IUPAC1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NC1CCc2cc(C(=O)CCCc3ccccc3N)ccc21
InChIInChI=1S/C27H29N3O3/c1-33-26-12-5-4-10-24(26)30-27(32)29-23-16-14-19-17-20(13-15-21(19)23)25(31)11-6-8-18-7-2-3-9-22(18)28/h2-5,7,9-10,12-13,15,17,23H,6,8,11,14,16,28H2,1H3,(H2,29,30,32)
InChIKeyWZEHYNNWSNELIL-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.29
Rot. Bonds8

About 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea

1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea (PubChem CID 143240748) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea
PubChem CID143240748
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NC1CCc2cc(C(=O)CCCc3ccccc3N)ccc21
InChIInChI=1S/C27H29N3O3/c1-33-26-12-5-4-10-24(26)30-27(32)29-23-16-14-19-17-20(13-15-21(19)23)25(31)11-6-8-18-7-2-3-9-22(18)28/h2-5,7,9-10,12-13,15,17,23H,6,8,11,14,16,28H2,1H3,(H2,29,30,32)
InChIKeyWZEHYNNWSNELIL-UHFFFAOYSA-N
XLogP5.29
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[3-(2-aminophenyl)propanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(4-fluorophenyl)urea
CID 143240744
1-(2-methoxyphenyl)-3-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 29028114
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[2-(2-methoxyethyl)phenyl]urea
CID 126793549
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyphenyl)propanamide
CID 110399723
1-(2-cyclopentyloxyphenyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 75415529
N-(2-aminophenyl)-1-[2-(3-methylphenyl)ethylcarbamoylamino]-2,3-dihydro-1H-indene-5-carboxamide
CID 11618803
1-(3-butoxy-4-methoxyphenyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 71462943
2-(2,3-dihydro-1H-inden-1-ylamino)-N-(2-methoxyphenyl)propanamide
CID 42926288
[2-[[1-[(2-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-indene-5-carbonyl]amino]phenyl]carbamic acid
CID 68945548
N-[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-4-(1-methylindol-3-yl)butanamide
CID 125429552
N-(2-aminophenyl)-1-[[ethyl(phenyl)carbamoyl]amino]-2,3-dihydro-1H-indene-5-carboxamide
CID 11509884
1-(2-methoxyphenyl)-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 40636375

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea (CID 143240748) is 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NC1CCc2cc(C(=O)CCCc3ccccc3N)ccc21.
What is the InChIKey of 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is WZEHYNNWSNELIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-33-26-12-5-4-10-24(26)30-27(32)29-23-16-14-19-17-20(13-15-21(19)23)25(31)11-6-8-18-7-2-3-9-22(18)28/h2-5,7,9-10,12-13,15,17,23H,6,8,11,14,16,28H2,1H3,(H2,29,30,32).
What are the key properties of 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea?
1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 443.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-aminophenyl)butanoyl]-2,3-dihydro-1H-inden-1-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 143240748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).