3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate

C16H23N4O5P — CID 175431765

IUPAC3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate
SMILESCCC(CC)(OP(=O)(O)O)C(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1
InChIInChI=1S/C16H23N4O5P/c1-5-16(6-2,25-26(22,23)24)15(21)19-13-7-8-14(12(9-13)10-17)18-11-20(3)4/h7-9,11H,5-6H2,1-4H3,(H,19,21)(H2,22,23,24)/b18-11+
InChIKeyPZMFHGYEMZQFGH-WOJGMQOQSA-N
MW382.36 g/mol
LogP2.39
Rot. Bonds8

About 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate

3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate (PubChem CID 175431765) has the molecular formula C16H23N4O5P and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate
PubChem CID175431765
Molecular FormulaC16H23N4O5P
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC Name3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate
SMILESCCC(CC)(OP(=O)(O)O)C(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1
InChIInChI=1S/C16H23N4O5P/c1-5-16(6-2,25-26(22,23)24)15(21)19-13-7-8-14(12(9-13)10-17)18-11-20(3)4/h7-9,11H,5-6H2,1-4H3,(H,19,21)(H2,22,23,24)/b18-11+
InChIKeyPZMFHGYEMZQFGH-WOJGMQOQSA-N
XLogP2.39
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea
CID 143466051
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(cyclopropylmethyl)urea
CID 137376594
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]morpholine-2-carboxamide
CID 175306291
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide
CID 163750506
tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 155660828
N'-(2-cyano-4-methylphenyl)-N,N-dimethylmethanimidamide
CID 11446788
tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate
CID 155660833
2-cyano-N-(3,4-dicyanophenyl)-2-methylbutanamide
CID 107790753
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
(2R)-N-(3-cyano-4-ethoxyphenyl)-2-methyl-2-propoxybutanamide
CID 100764215
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
CID 100765606

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate?
The IUPAC name of 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate (CID 175431765) is 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate.
What is the SMILES notation for 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate?
The canonical SMILES for 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate is CCC(CC)(OP(=O)(O)O)C(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1.
What is the InChIKey of 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate?
The InChIKey is PZMFHGYEMZQFGH-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H23N4O5P/c1-5-16(6-2,25-26(22,23)24)15(21)19-13-7-8-14(12(9-13)10-17)18-11-20(3)4/h7-9,11H,5-6H2,1-4H3,(H,19,21)(H2,22,23,24)/b18-11+.
What are the key properties of 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate?
3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate has a molecular weight of 382.36 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate is sourced from PubChem (CID 175431765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).