(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide

C21H31N7O — CID 126537489

IUPAC(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide
SMILES[H]/N=C(/N=C(\N)C(=O)NC(C)Cc1c[nH]c2ccccc12)N1CCN(CCC)CC1
InChIInChI=1S/C21H31N7O/c1-3-8-27-9-11-28(12-10-27)21(23)26-19(22)20(29)25-15(2)13-16-14-24-18-7-5-4-6-17(16)18/h4-7,14-15,24H,3,8-13H2,1-2H3,(H,25,29)(H3,22,23,26)
InChIKeyIAGXKORIKBKNIE-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.53
Rot. Bonds5

About (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide

(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide (PubChem CID 126537489) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide.

Molecular Properties

Compound Name(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide
PubChem CID126537489
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide
SMILES[H]/N=C(/N=C(\N)C(=O)NC(C)Cc1c[nH]c2ccccc12)N1CCN(CCC)CC1
InChIInChI=1S/C21H31N7O/c1-3-8-27-9-11-28(12-10-27)21(23)26-19(22)20(29)25-15(2)13-16-14-24-18-7-5-4-6-17(16)18/h4-7,14-15,24H,3,8-13H2,1-2H3,(H,25,29)(H3,22,23,26)
InChIKeyIAGXKORIKBKNIE-UHFFFAOYSA-N
XLogP1.53
TPSA113.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide with MolForge

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Related Compounds

(2Z)-2-amino-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-2-[4-(2-methoxyethyl)piperazine-1-carboximidoyl]iminoacetamide
CID 145241261
(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
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate
CID 126537303
2-chloro-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 1162947
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]-2-methoxyacetamide
CID 53348431

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide?
The IUPAC name of (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide (CID 126537489) is (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide.
What is the SMILES notation for (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide?
The canonical SMILES for (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide is [H]/N=C(/N=C(\N)C(=O)NC(C)Cc1c[nH]c2ccccc12)N1CCN(CCC)CC1.
What is the InChIKey of (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide?
The InChIKey is IAGXKORIKBKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-3-8-27-9-11-28(12-10-27)21(23)26-19(22)20(29)25-15(2)13-16-14-24-18-7-5-4-6-17(16)18/h4-7,14-15,24H,3,8-13H2,1-2H3,(H,25,29)(H3,22,23,26).
What are the key properties of (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide?
(2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide has a molecular weight of 397.53 g/mol, XLogP of 1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]-2-(4-propylpiperazine-1-carboximidoyl)iminoacetamide is sourced from PubChem (CID 126537489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).