3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide

C19H31ClN8O3 — CID 85105472

IUPAC3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide
SMILESNC(N)=NCCCCNC(=O)C(Cc1ccc(OCCCCN=C(N)N)c(Cl)c1)=NO
InChIInChI=1S/C19H31ClN8O3/c20-14-11-13(5-6-16(14)31-10-4-3-9-27-19(23)24)12-15(28-30)17(29)25-7-1-2-8-26-18(21)22/h5-6,11,30H,1-4,7-10,12H2,(H,25,29)(H4,21,22,26)(H4,23,24,27)
InChIKeyBONBPRMFZYARML-UHFFFAOYSA-N
MW454.96 g/mol
LogP0.31
Rot. Bonds14

About 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide

3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide (PubChem CID 85105472) has the molecular formula C19H31ClN8O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide
PubChem CID85105472
Molecular FormulaC19H31ClN8O3
Molecular Weight454.96 g/mol
Exact Mass454.22
IUPAC Name3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide
SMILESNC(N)=NCCCCNC(=O)C(Cc1ccc(OCCCCN=C(N)N)c(Cl)c1)=NO
InChIInChI=1S/C19H31ClN8O3/c20-14-11-13(5-6-16(14)31-10-4-3-9-27-19(23)24)12-15(28-30)17(29)25-7-1-2-8-26-18(21)22/h5-6,11,30H,1-4,7-10,12H2,(H,25,29)(H4,21,22,26)(H4,23,24,27)
InChIKeyBONBPRMFZYARML-UHFFFAOYSA-N
XLogP0.31
TPSA199.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide?
The IUPAC name of 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide (CID 85105472) is 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide?
The canonical SMILES for 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide is NC(N)=NCCCCNC(=O)C(Cc1ccc(OCCCCN=C(N)N)c(Cl)c1)=NO.
What is the InChIKey of 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide?
The InChIKey is BONBPRMFZYARML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN8O3/c20-14-11-13(5-6-16(14)31-10-4-3-9-27-19(23)24)12-15(28-30)17(29)25-7-1-2-8-26-18(21)22/h5-6,11,30H,1-4,7-10,12H2,(H,25,29)(H4,21,22,26)(H4,23,24,27).
What are the key properties of 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide?
3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide has a molecular weight of 454.96 g/mol, XLogP of 0.31, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4-(diaminomethylideneamino)butoxy]phenyl]-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 85105472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).