N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide

C22H33N5O — CID 142468274

IUPACN'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide
SMILESCCCCCCCc1cccc(Nc2ccccc2/C(N)=N/N(N)CCO)c1
InChIInChI=1S/C22H33N5O/c1-2-3-4-5-6-10-18-11-9-12-19(17-18)25-21-14-8-7-13-20(21)22(23)26-27(24)15-16-28/h7-9,11-14,17,25,28H,2-6,10,15-16,24H2,1H3,(H2,23,26)
InChIKeyPIBCCACGJVNHKB-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.73
Rot. Bonds12

About N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide

N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide (PubChem CID 142468274) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide
PubChem CID142468274
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC NameN'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide
SMILESCCCCCCCc1cccc(Nc2ccccc2/C(N)=N/N(N)CCO)c1
InChIInChI=1S/C22H33N5O/c1-2-3-4-5-6-10-18-11-9-12-19(17-18)25-21-14-8-7-13-20(21)22(23)26-27(24)15-16-28/h7-9,11-14,17,25,28H,2-6,10,15-16,24H2,1H3,(H2,23,26)
InChIKeyPIBCCACGJVNHKB-UHFFFAOYSA-N
XLogP3.73
TPSA99.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(3-butylanilino)benzoic acid
CID 86186147
4-(3-heptadecylanilino)phenol
CID 101298463
4-(3-nonylanilino)phenol
CID 101298423
2-(3-pentylphenyl)ethanol
CID 163236984
1,3-di(tetradecyl)benzene
CID 91053224
(3-pentylphenyl)hydrazine
CID 70445583
2-(4-decylanilino)benzoic acid
CID 44539112
1-benzyl-3-pentadecylbenzene
CID 173121378
1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
2-(4-butylanilino)benzenecarbothioamide
CID 43378508
2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
CID 139801198
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide?
The IUPAC name of N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide (CID 142468274) is N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide.
What is the SMILES notation for N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide?
The canonical SMILES for N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide is CCCCCCCc1cccc(Nc2ccccc2/C(N)=N/N(N)CCO)c1.
What is the InChIKey of N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide?
The InChIKey is PIBCCACGJVNHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-2-3-4-5-6-10-18-11-9-12-19(17-18)25-21-14-8-7-13-20(21)22(23)26-27(24)15-16-28/h7-9,11-14,17,25,28H,2-6,10,15-16,24H2,1H3,(H2,23,26).
What are the key properties of N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide?
N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide has a molecular weight of 383.54 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide is sourced from PubChem (CID 142468274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).