N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide

C17H17N5O2 — CID 174365334

IUPACN-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide
SMILESNCc1ccc(NC(=O)n2cccc2)cc1NC(=O)n1cccc1
InChIInChI=1S/C17H17N5O2/c18-12-13-5-6-14(19-16(23)21-7-1-2-8-21)11-15(13)20-17(24)22-9-3-4-10-22/h1-11H,12,18H2,(H,19,23)(H,20,24)
InChIKeyCMNZJWAYBPJYTD-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.91
Rot. Bonds3

About N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide

N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide (PubChem CID 174365334) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide
PubChem CID174365334
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide
SMILESNCc1ccc(NC(=O)n2cccc2)cc1NC(=O)n1cccc1
InChIInChI=1S/C17H17N5O2/c18-12-13-5-6-14(19-16(23)21-7-1-2-8-21)11-15(13)20-17(24)22-9-3-4-10-22/h1-11H,12,18H2,(H,19,23)(H,20,24)
InChIKeyCMNZJWAYBPJYTD-UHFFFAOYSA-N
XLogP2.91
TPSA94.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide (CID 174365334) is N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide is NCc1ccc(NC(=O)n2cccc2)cc1NC(=O)n1cccc1.
What is the InChIKey of N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide?
The InChIKey is CMNZJWAYBPJYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c18-12-13-5-6-14(19-16(23)21-7-1-2-8-21)11-15(13)20-17(24)22-9-3-4-10-22/h1-11H,12,18H2,(H,19,23)(H,20,24).
What are the key properties of N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide?
N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-3-(pyrrole-1-carbonylamino)phenyl]pyrrole-1-carboxamide is sourced from PubChem (CID 174365334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).