N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide

C27H41N7O2 — CID 155006517

IUPACN-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide
SMILESCCCC1/C(=C\N)N1CCc1ccc(/N=C(\C=C/NC(C)=O)N2CCN(C(=O)C(C)(C)N)CC2)cc1
InChIInChI=1S/C27H41N7O2/c1-5-6-23-24(19-28)34(23)14-12-21-7-9-22(10-8-21)31-25(11-13-30-20(2)35)32-15-17-33(18-16-32)26(36)27(3,4)29/h7-11,13,19,23H,5-6,12,14-18,28-29H2,1-4H3,(H,30,35)/b13-11-,24-19+,31-25+
InChIKeyFINBUDGKLNRMAM-YPWVAHTPSA-N
MW495.67 g/mol
LogP2.07
Rot. Bonds9

About N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide

N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide (PubChem CID 155006517) has the molecular formula C27H41N7O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide
PubChem CID155006517
Molecular FormulaC27H41N7O2
Molecular Weight495.67 g/mol
Exact Mass495.33
IUPAC NameN-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide
SMILESCCCC1/C(=C\N)N1CCc1ccc(/N=C(\C=C/NC(C)=O)N2CCN(C(=O)C(C)(C)N)CC2)cc1
InChIInChI=1S/C27H41N7O2/c1-5-6-23-24(19-28)34(23)14-12-21-7-9-22(10-8-21)31-25(11-13-30-20(2)35)32-15-17-33(18-16-32)26(36)27(3,4)29/h7-11,13,19,23H,5-6,12,14-18,28-29H2,1-4H3,(H,30,35)/b13-11-,24-19+,31-25+
InChIKeyFINBUDGKLNRMAM-YPWVAHTPSA-N
XLogP2.07
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide?
The IUPAC name of N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide (CID 155006517) is N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide?
The canonical SMILES for N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide is CCCC1/C(=C\N)N1CCc1ccc(/N=C(\C=C/NC(C)=O)N2CCN(C(=O)C(C)(C)N)CC2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide?
The InChIKey is FINBUDGKLNRMAM-YPWVAHTPSA-N. The full InChI is InChI=1S/C27H41N7O2/c1-5-6-23-24(19-28)34(23)14-12-21-7-9-22(10-8-21)31-25(11-13-30-20(2)35)32-15-17-33(18-16-32)26(36)27(3,4)29/h7-11,13,19,23H,5-6,12,14-18,28-29H2,1-4H3,(H,30,35)/b13-11-,24-19+,31-25+.
What are the key properties of N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide?
N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide has a molecular weight of 495.67 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide is sourced from PubChem (CID 155006517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).