2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide

C29H54FN7O2 — CID 155150886

IUPAC2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide
SMILES[H]/N=C(\N)C(C(=O)NC1CNCCC1N1CCN([C@H]2CCOC2)CC1)C(C)NCC(F)/C=C\C(CC)CCCC
InChIInChI=1S/C29H54FN7O2/c1-4-6-7-22(5-2)8-9-23(30)18-34-21(3)27(28(31)32)29(38)35-25-19-33-12-10-26(25)37-15-13-36(14-16-37)24-11-17-39-20-24/h8-9,21-27,33-34H,4-7,10-20H2,1-3H3,(H3,31,32)(H,35,38)/b9-8-/t21?,22?,23?,24-,25?,26?,27?/m0/s1
InChIKeyASXJMLPHFINXKE-YMJZXYSISA-N
MW551.80 g/mol
LogP1.88
Rot. Bonds15

About 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide

2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide (PubChem CID 155150886) has the molecular formula C29H54FN7O2 and a molecular weight of 551.80 g/mol. Its IUPAC name is 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide
PubChem CID155150886
Molecular FormulaC29H54FN7O2
Molecular Weight551.80 g/mol
Exact Mass551.43
IUPAC Name2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide
SMILES[H]/N=C(\N)C(C(=O)NC1CNCCC1N1CCN([C@H]2CCOC2)CC1)C(C)NCC(F)/C=C\C(CC)CCCC
InChIInChI=1S/C29H54FN7O2/c1-4-6-7-22(5-2)8-9-23(30)18-34-21(3)27(28(31)32)29(38)35-25-19-33-12-10-26(25)37-15-13-36(14-16-37)24-11-17-39-20-24/h8-9,21-27,33-34H,4-7,10-20H2,1-3H3,(H3,31,32)(H,35,38)/b9-8-/t21?,22?,23?,24-,25?,26?,27?/m0/s1
InChIKeyASXJMLPHFINXKE-YMJZXYSISA-N
XLogP1.88
TPSA118.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.80
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide?
The IUPAC name of 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide (CID 155150886) is 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide.
What is the SMILES notation for 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide?
The canonical SMILES for 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide is [H]/N=C(\N)C(C(=O)NC1CNCCC1N1CCN([C@H]2CCOC2)CC1)C(C)NCC(F)/C=C\C(CC)CCCC.
What is the InChIKey of 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide?
The InChIKey is ASXJMLPHFINXKE-YMJZXYSISA-N. The full InChI is InChI=1S/C29H54FN7O2/c1-4-6-7-22(5-2)8-9-23(30)18-34-21(3)27(28(31)32)29(38)35-25-19-33-12-10-26(25)37-15-13-36(14-16-37)24-11-17-39-20-24/h8-9,21-27,33-34H,4-7,10-20H2,1-3H3,(H3,31,32)(H,35,38)/b9-8-/t21?,22?,23?,24-,25?,26?,27?/m0/s1.
What are the key properties of 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide?
2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide has a molecular weight of 551.80 g/mol, XLogP of 1.88, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-3-[[(Z)-5-ethyl-2-fluoronon-3-enyl]amino]-N-[4-[4-[(3S)-oxolan-3-yl]piperazin-1-yl]piperidin-3-yl]butanamide is sourced from PubChem (CID 155150886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).