1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea

C20H29N5O — CID 94052333

IUPAC1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
SMILESCC(C)[C@H](CNC(=O)N[C@@H]1CCCc2c1cnn2C)Nc1ccccc1
InChIInChI=1S/C20H29N5O/c1-14(2)18(23-15-8-5-4-6-9-15)13-21-20(26)24-17-10-7-11-19-16(17)12-22-25(19)3/h4-6,8-9,12,14,17-18,23H,7,10-11,13H2,1-3H3,(H2,21,24,26)/t17-,18+/m1/s1
InChIKeyKYSJMLHKEVXYCN-MSOLQXFVSA-N
MW355.49 g/mol
LogP3.23
Rot. Bonds6

About 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea

1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea (PubChem CID 94052333) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea.

Molecular Properties

Compound Name1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
PubChem CID94052333
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
SMILESCC(C)[C@H](CNC(=O)N[C@@H]1CCCc2c1cnn2C)Nc1ccccc1
InChIInChI=1S/C20H29N5O/c1-14(2)18(23-15-8-5-4-6-9-15)13-21-20(26)24-17-10-7-11-19-16(17)12-22-25(19)3/h4-6,8-9,12,14,17-18,23H,7,10-11,13H2,1-3H3,(H2,21,24,26)/t17-,18+/m1/s1
InChIKeyKYSJMLHKEVXYCN-MSOLQXFVSA-N
XLogP3.23
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea with MolForge

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Related Compounds

1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 94178850
1-(1-benzylpiperidin-4-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 42956437
1-[2-(2-methylphenoxy)ethyl]-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 51089236
(2S)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylpropanamide
CID 119293122
1-[(4-hydroxyoxan-4-yl)methyl]-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 136523674
(2R)-2-methyl-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenylpentanamide
CID 97258746
1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 38884548
ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate
CID 48565791
3-amino-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 62669622
(2R)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide;hydrochloride
CID 119293132
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975163
N-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]-4-phenylbenzamide
CID 55635672

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The IUPAC name of 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea (CID 94052333) is 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea.
What is the SMILES notation for 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The canonical SMILES for 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea is CC(C)[C@H](CNC(=O)N[C@@H]1CCCc2c1cnn2C)Nc1ccccc1.
What is the InChIKey of 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
The InChIKey is KYSJMLHKEVXYCN-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H29N5O/c1-14(2)18(23-15-8-5-4-6-9-15)13-21-20(26)24-17-10-7-11-19-16(17)12-22-25(19)3/h4-6,8-9,12,14,17-18,23H,7,10-11,13H2,1-3H3,(H2,21,24,26)/t17-,18+/m1/s1.
What are the key properties of 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea?
1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea has a molecular weight of 355.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea is sourced from PubChem (CID 94052333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).