N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide

C25H27N5O2 — CID 154977667

IUPACN-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide
SMILES[H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)c2n(c1NC)CC(NC(=O)C=C)CC2
InChIInChI=1S/C25H27N5O2/c1-3-21(31)29-17-11-14-20-22(23(24(26)27)25(28-2)30(20)15-17)16-9-12-19(13-10-16)32-18-7-5-4-6-8-18/h3-10,12-13,17,28H,1,11,14-15H2,2H3,(H3,26,27)(H,29,31)
InChIKeyAUDKWEWIZKVTHF-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.89
Rot. Bonds7

About N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide

N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide (PubChem CID 154977667) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide
PubChem CID154977667
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide
SMILES[H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)c2n(c1NC)CC(NC(=O)C=C)CC2
InChIInChI=1S/C25H27N5O2/c1-3-21(31)29-17-11-14-20-22(23(24(26)27)25(28-2)30(20)15-17)16-9-12-19(13-10-16)32-18-7-5-4-6-8-18/h3-10,12-13,17,28H,1,11,14-15H2,2H3,(H3,26,27)(H,29,31)
InChIKeyAUDKWEWIZKVTHF-UHFFFAOYSA-N
XLogP3.89
TPSA105.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 134551003
CID 134551003
CID 134551049
CID 134551049
CID 134551056
CID 134551056
CID 134551058
CID 134551058
CID 145971801
CID 145971801
CID 145967187
CID 145967187
CID 12968179
CID 12968179
CID 71474166
CID 71474166
CID 86721808
CID 86721808
CID 89266687
CID 89266687
CID 89266735
CID 89266735
CID 134551018
CID 134551018

Frequently Asked Questions

What is the IUPAC name of N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide?
The IUPAC name of N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide (CID 154977667) is N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide?
The canonical SMILES for N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide is [H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)c2n(c1NC)CC(NC(=O)C=C)CC2.
What is the InChIKey of N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide?
The InChIKey is AUDKWEWIZKVTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-3-21(31)29-17-11-14-20-22(23(24(26)27)25(28-2)30(20)15-17)16-9-12-19(13-10-16)32-18-7-5-4-6-8-18/h3-10,12-13,17,28H,1,11,14-15H2,2H3,(H3,26,27)(H,29,31).
What are the key properties of N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide?
N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide has a molecular weight of 429.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide is sourced from PubChem (CID 154977667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).