1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide

C22H31N5 — CID 174307442

IUPAC1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide
SMILESC=C/C(CC)=N\C(=N/C)C1C=CC2=C(CCC2NC(=C)C(=CN)/C=N/C)C1
InChIInChI=1S/C22H31N5/c1-6-19(7-2)27-22(25-5)17-8-10-20-16(12-17)9-11-21(20)26-15(3)18(13-23)14-24-4/h6,8,10,13-14,17,21,26H,1,3,7,9,11-12,23H2,2,4-5H3/b18-13?,24-14+,25-22-,27-19+
InChIKeyKGYZHFRDOQSNGO-COHGSRDGSA-N
MW365.53 g/mol
LogP3.73
Rot. Bonds7

About 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide

1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide (PubChem CID 174307442) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide.

Molecular Properties

Compound Name1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide
PubChem CID174307442
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide
SMILESC=C/C(CC)=N\C(=N/C)C1C=CC2=C(CCC2NC(=C)C(=CN)/C=N/C)C1
InChIInChI=1S/C22H31N5/c1-6-19(7-2)27-22(25-5)17-8-10-20-16(12-17)9-11-21(20)26-15(3)18(13-23)14-24-4/h6,8,10,13-14,17,21,26H,1,3,7,9,11-12,23H2,2,4-5H3/b18-13?,24-14+,25-22-,27-19+
InChIKeyKGYZHFRDOQSNGO-COHGSRDGSA-N
XLogP3.73
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide?
The IUPAC name of 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide (CID 174307442) is 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide.
What is the SMILES notation for 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide?
The canonical SMILES for 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide is C=C/C(CC)=N\C(=N/C)C1C=CC2=C(CCC2NC(=C)C(=CN)/C=N/C)C1.
What is the InChIKey of 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide?
The InChIKey is KGYZHFRDOQSNGO-COHGSRDGSA-N. The full InChI is InChI=1S/C22H31N5/c1-6-19(7-2)27-22(25-5)17-8-10-20-16(12-17)9-11-21(20)26-15(3)18(13-23)14-24-4/h6,8,10,13-14,17,21,26H,1,3,7,9,11-12,23H2,2,4-5H3/b18-13?,24-14+,25-22-,27-19+.
What are the key properties of 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide?
1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide has a molecular weight of 365.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-3-(methyliminomethyl)buta-1,3-dien-2-yl]amino]-N'-methyl-N-pent-1-en-3-ylidene-2,3,4,5-tetrahydro-1H-indene-5-carboximidamide is sourced from PubChem (CID 174307442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).