4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide

C22H28N4O — CID 111072119

IUPAC4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C22H28N4O/c1-3-15(2)25-21(27)18-9-7-16(8-10-18)14-24-22(23)26-20-12-11-17-5-4-6-19(17)13-20/h7-13,15H,3-6,14H2,1-2H3,(H,25,27)(H3,23,24,26)
InChIKeyHLCYMAFPFCHZKL-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.63
Rot. Bonds6

About 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide

4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide (PubChem CID 111072119) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
PubChem CID111072119
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C22H28N4O/c1-3-15(2)25-21(27)18-9-7-16(8-10-18)14-24-22(23)26-20-12-11-17-5-4-6-19(17)13-20/h7-13,15H,3-6,14H2,1-2H3,(H,25,27)(H3,23,24,26)
InChIKeyHLCYMAFPFCHZKL-UHFFFAOYSA-N
XLogP3.63
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
N-[(2S)-butan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95358601
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052528
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111072741
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111721769
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072079
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine
CID 111071222

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The IUPAC name of 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide (CID 111072119) is 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide.
What is the SMILES notation for 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The canonical SMILES for 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The InChIKey is HLCYMAFPFCHZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-15(2)25-21(27)18-9-7-16(8-10-18)14-24-22(23)26-20-12-11-17-5-4-6-19(17)13-20/h7-13,15H,3-6,14H2,1-2H3,(H,25,27)(H3,23,24,26).
What are the key properties of 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide has a molecular weight of 364.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide is sourced from PubChem (CID 111072119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).