benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate

C30H35N7O3 — CID 59471724

IUPACbenzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)CC(C)(C)C)CC3)cc2)cnc1N
InChIInChI=1S/C30H35N7O3/c1-30(2,3)18-24(38)36-14-7-15-37(17-16-36)29(39)22-12-10-20(11-13-22)23-19-34-26(31)25(35-23)28(33)40-27(32)21-8-5-4-6-9-21/h4-6,8-13,19,32-33H,7,14-18H2,1-3H3,(H2,31,34)/b32-27+,33-28-
InChIKeyZETQPWXPZZSJQF-QPNRKFHMSA-N
MW541.66 g/mol
LogP4.20
Rot. Bonds5

About benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate

benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate (PubChem CID 59471724) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate
PubChem CID59471724
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Namebenzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)CC(C)(C)C)CC3)cc2)cnc1N
InChIInChI=1S/C30H35N7O3/c1-30(2,3)18-24(38)36-14-7-15-37(17-16-36)29(39)22-12-10-20(11-13-22)23-19-34-26(31)25(35-23)28(33)40-27(32)21-8-5-4-6-9-21/h4-6,8-13,19,32-33H,7,14-18H2,1-3H3,(H2,31,34)/b32-27+,33-28-
InChIKeyZETQPWXPZZSJQF-QPNRKFHMSA-N
XLogP4.20
TPSA149.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate?
The IUPAC name of benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate (CID 59471724) is benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate.
What is the SMILES notation for benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate?
The canonical SMILES for benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1nc(-c2ccc(C(=O)N3CCCN(C(=O)CC(C)(C)C)CC3)cc2)cnc1N.
What is the InChIKey of benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate?
The InChIKey is ZETQPWXPZZSJQF-QPNRKFHMSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-30(2,3)18-24(38)36-14-7-15-37(17-16-36)29(39)22-12-10-20(11-13-22)23-19-34-26(31)25(35-23)28(33)40-27(32)21-8-5-4-6-9-21/h4-6,8-13,19,32-33H,7,14-18H2,1-3H3,(H2,31,34)/b32-27+,33-28-.
What are the key properties of benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate?
benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate has a molecular weight of 541.66 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl 3-amino-6-[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]pyrazine-2-carboximidate is sourced from PubChem (CID 59471724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).