1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen

C19H31N5O2 — CID 145440557

IUPAC1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen
SMILESCc1cc(CN2CCN(C(=O)C3CC3)[C@@H](C)C2)c(C)c(NC(=O)NN)c1.[H][H]
InChIInChI=1S/C19H29N5O2.H2/c1-12-8-16(14(3)17(9-12)21-19(26)22-20)11-23-6-7-24(13(2)10-23)18(25)15-4-5-15;/h8-9,13,15H,4-7,10-11,20H2,1-3H3,(H2,21,22,26);1H/t13-;/m0./s1
InChIKeySRSHEERSQWFIOT-ZOWNYOTGSA-N
MW361.49 g/mol
LogP1.99
Rot. Bonds4

About 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen

1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen (PubChem CID 145440557) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen
PubChem CID145440557
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen
SMILESCc1cc(CN2CCN(C(=O)C3CC3)[C@@H](C)C2)c(C)c(NC(=O)NN)c1.[H][H]
InChIInChI=1S/C19H29N5O2.H2/c1-12-8-16(14(3)17(9-12)21-19(26)22-20)11-23-6-7-24(13(2)10-23)18(25)15-4-5-15;/h8-9,13,15H,4-7,10-11,20H2,1-3H3,(H2,21,22,26);1H/t13-;/m0./s1
InChIKeySRSHEERSQWFIOT-ZOWNYOTGSA-N
XLogP1.99
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen?
The IUPAC name of 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen (CID 145440557) is 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen.
What is the SMILES notation for 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen?
The canonical SMILES for 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen is Cc1cc(CN2CCN(C(=O)C3CC3)[C@@H](C)C2)c(C)c(NC(=O)NN)c1.[H][H].
What is the InChIKey of 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen?
The InChIKey is SRSHEERSQWFIOT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H29N5O2.H2/c1-12-8-16(14(3)17(9-12)21-19(26)22-20)11-23-6-7-24(13(2)10-23)18(25)15-4-5-15;/h8-9,13,15H,4-7,10-11,20H2,1-3H3,(H2,21,22,26);1H/t13-;/m0./s1.
What are the key properties of 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen?
1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen has a molecular weight of 361.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-[[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2,5-dimethylphenyl]urea;molecular hydrogen is sourced from PubChem (CID 145440557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).