(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide

C25H39N7O2 — CID 145241261

IUPAC(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
SMILES[H]/N=C(/N=C(\N)C(=O)NC(CCC(C)C)Cc1c[nH]c2ccccc12)N1CCN(CCOC)CC1
InChIInChI=1S/C25H39N7O2/c1-18(2)8-9-20(16-19-17-28-22-7-5-4-6-21(19)22)29-24(33)23(26)30-25(27)32-12-10-31(11-13-32)14-15-34-3/h4-7,17-18,20,28H,8-16H2,1-3H3,(H,29,33)(H3,26,27,30)
InChIKeyIFRWJJJGMRTJDV-UHFFFAOYSA-N
MW469.63 g/mol
LogP2.19
Rot. Bonds9

About (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide

(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide (PubChem CID 145241261) has the molecular formula C25H39N7O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide.

Molecular Properties

Compound Name(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
PubChem CID145241261
Molecular FormulaC25H39N7O2
Molecular Weight469.63 g/mol
Exact Mass469.32
IUPAC Name(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
SMILES[H]/N=C(/N=C(\N)C(=O)NC(CCC(C)C)Cc1c[nH]c2ccccc12)N1CCN(CCOC)CC1
InChIInChI=1S/C25H39N7O2/c1-18(2)8-9-20(16-19-17-28-22-7-5-4-6-21(19)22)29-24(33)23(26)30-25(27)32-12-10-31(11-13-32)14-15-34-3/h4-7,17-18,20,28H,8-16H2,1-3H3,(H,29,33)(H3,26,27,30)
InChIKeyIFRWJJJGMRTJDV-UHFFFAOYSA-N
XLogP2.19
TPSA122.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide
CID 126537489
(2Z)-2-amino-2-[3-(difluoromethyl)-4-methylpiperazine-1-carboximidoyl]imino-N-[1-(1H-indol-3-yl)hexan-2-yl]acetamide
CID 145241312
2-amino-N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-methyl-3-(trifluoromethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 162623201
5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536833
[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate
CID 126537303
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
4-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105313
N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1H-imidazole-5-carboxamide
CID 145241274
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
2-(1H-indol-3-yl)-N-(2-morpholin-4-ylethoxy)acetamide
CID 110642768

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide?
The IUPAC name of (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide (CID 145241261) is (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide.
What is the SMILES notation for (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide?
The canonical SMILES for (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide is [H]/N=C(/N=C(\N)C(=O)NC(CCC(C)C)Cc1c[nH]c2ccccc12)N1CCN(CCOC)CC1.
What is the InChIKey of (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide?
The InChIKey is IFRWJJJGMRTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O2/c1-18(2)8-9-20(16-19-17-28-22-7-5-4-6-21(19)22)29-24(33)23(26)30-25(27)32-12-10-31(11-13-32)14-15-34-3/h4-7,17-18,20,28H,8-16H2,1-3H3,(H,29,33)(H3,26,27,30).
What are the key properties of (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide?
(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide has a molecular weight of 469.63 g/mol, XLogP of 2.19, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide is sourced from PubChem (CID 145241261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).