1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol

C23H33N7O — CID 123451882

IUPAC1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol
SMILES[H]/N=C(\C1=CCC(N2CCCC(C)(O)C2)=NC=N1)c1cc(C(=CN(C)N)CC)ccc1N
InChIInChI=1S/C23H33N7O/c1-4-16(13-29(3)26)17-6-7-19(24)18(12-17)22(25)20-8-9-21(28-15-27-20)30-11-5-10-23(2,31)14-30/h6-8,12-13,15,25,31H,4-5,9-11,14,24,26H2,1-3H3/b16-13?,25-22-
InChIKeyMHGPDHDMWIXRFB-LPSWZIDTSA-N
MW423.57 g/mol
LogP2.75
Rot. Bonds5

About 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol

1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 123451882) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol
PubChem CID123451882
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol
SMILES[H]/N=C(\C1=CCC(N2CCCC(C)(O)C2)=NC=N1)c1cc(C(=CN(C)N)CC)ccc1N
InChIInChI=1S/C23H33N7O/c1-4-16(13-29(3)26)17-6-7-19(24)18(12-17)22(25)20-8-9-21(28-15-27-20)30-11-5-10-23(2,31)14-30/h6-8,12-13,15,25,31H,4-5,9-11,14,24,26H2,1-3H3/b16-13?,25-22-
InChIKeyMHGPDHDMWIXRFB-LPSWZIDTSA-N
XLogP2.75
TPSA127.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483641
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline
CID 144694716
1-(3-amino-4-pyridinyl)-3-methylpiperidin-3-ol
CID 69047250
4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 153099789
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
CID 164565784
1-[4-[(1S)-1-aminoethyl]-2-pyridinyl]-3-methylpiperidin-3-ol
CID 104876735
1-[4-[(1R)-1-aminoethyl]-2-pyridinyl]-3-methylpiperidin-3-ol
CID 104876717
4-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)-N,N-dimethylbenzamide
CID 103355273
4-(3-hydroxy-3-methylpyrrolidin-1-yl)pyridine-2-carboximidamide
CID 103356330
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate
CID 164566089
2-[4-amino-3-(6-methylpyridine-3-carboximidoyl)phenyl]-7-ethyl-2,7-diazaspiro[4.4]nonan-1-one
CID 146412385

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol (CID 123451882) is 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol is [H]/N=C(\C1=CCC(N2CCCC(C)(O)C2)=NC=N1)c1cc(C(=CN(C)N)CC)ccc1N.
What is the InChIKey of 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is MHGPDHDMWIXRFB-LPSWZIDTSA-N. The full InChI is InChI=1S/C23H33N7O/c1-4-16(13-29(3)26)17-6-7-19(24)18(12-17)22(25)20-8-9-21(28-15-27-20)30-11-5-10-23(2,31)14-30/h6-8,12-13,15,25,31H,4-5,9-11,14,24,26H2,1-3H3/b16-13?,25-22-.
What are the key properties of 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol?
1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 423.57 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-amino-5-[1-[amino(methyl)amino]but-1-en-2-yl]benzenecarboximidoyl]-5H-1,3-diazepin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 123451882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).