1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea

C25H38FN7O — CID 145351307

IUPAC1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea
SMILESCc1cc(F)ccc1NC(=O)Nc1cc(C(C)/C(=N/N)NN)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C25H38FN7O/c1-15(2)13-33(14-16(3)4)23-10-7-19(18(6)24(31-27)32-28)12-22(23)30-25(34)29-21-9-8-20(26)11-17(21)5/h7-12,15-16,18H,13-14,27-28H2,1-6H3,(H,31,32)(H2,29,30,34)
InChIKeyAVOQPVRPTYMESZ-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.74
Rot. Bonds9

About 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea

1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea (PubChem CID 145351307) has the molecular formula C25H38FN7O and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea
PubChem CID145351307
Molecular FormulaC25H38FN7O
Molecular Weight471.63 g/mol
Exact Mass471.31
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea
SMILESCc1cc(F)ccc1NC(=O)Nc1cc(C(C)/C(=N/N)NN)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C25H38FN7O/c1-15(2)13-33(14-16(3)4)23-10-7-19(18(6)24(31-27)32-28)12-22(23)30-25(34)29-21-9-8-20(26)11-17(21)5/h7-12,15-16,18H,13-14,27-28H2,1-6H3,(H,31,32)(H2,29,30,34)
InChIKeyAVOQPVRPTYMESZ-UHFFFAOYSA-N
XLogP4.74
TPSA120.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
CID 150474491
4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
CID 130303120
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
CID 130331254
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
CID 90458502
1-(4-fluoro-2-methylphenyl)-3-(1-methoxypropan-2-yl)urea
CID 51080192
2-chloro-N-(4-fluoro-2-methylphenyl)-2-phenylacetamide
CID 43212453
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea (CID 145351307) is 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea is Cc1cc(F)ccc1NC(=O)Nc1cc(C(C)/C(=N/N)NN)ccc1N(CC(C)C)CC(C)C.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea?
The InChIKey is AVOQPVRPTYMESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O/c1-15(2)13-33(14-16(3)4)23-10-7-19(18(6)24(31-27)32-28)12-22(23)30-25(34)29-21-9-8-20(26)11-17(21)5/h7-12,15-16,18H,13-14,27-28H2,1-6H3,(H,31,32)(H2,29,30,34).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea?
1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea has a molecular weight of 471.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea is sourced from PubChem (CID 145351307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).